COSMO-Solvation-Model.html


<!doctype html>
<html lang="en" class="no-js">
  <head>
    
      <meta charset="utf-8">
      <meta name="viewport" content="width=device-width,initial-scale=1">
      
        <meta name="description" content="NWChem Website">
      
      
        <link rel="canonical" href="https://nwchemgit.github.io/COSMO-Solvation-Model.html">
      
      
      <link rel="icon" href="assets/images/favicon.png">
      <meta name="generator" content="mkdocs-1.6.0, mkdocs-material-9.5.26">
    
    
        <title>Solvation Models - NWChem</title>
      
    
      <link rel="stylesheet" href="assets/stylesheets/main.6543a935.min.css">
      
        
        <link rel="stylesheet" href="assets/stylesheets/palette.06af60db.min.css">
      
      
      <link rel="stylesheet" href="stylesheets/extra.css">
    
    <script>__md_scope=new URL(".",location),__md_hash=e=>[...e].reduce((e,_)=>(e<<5)-e+_.charCodeAt(0),0),__md_get=(e,_=localStorage,t=__md_scope)=>JSON.parse(_.getItem(t.pathname+"."+e)),__md_set=(e,_,t=localStorage,a=__md_scope)=>{try{t.setItem(a.pathname+"."+e,JSON.stringify(_))}catch(e){}}</script>
    
      
  </head>
  
  
    <body dir="ltr" data-md-color-scheme="default" data-md-color-primary="indigo" data-md-color-accent="indigo">
  
    
    <input class="md-toggle" data-md-toggle="drawer" type="checkbox" id="__drawer" autocomplete="off">
    <input class="md-toggle" data-md-toggle="search" type="checkbox" id="__search" autocomplete="off">
    <label class="md-overlay" for="__drawer"></label>
    <div data-md-component="skip">
      
        
        <a href="#solvation-models" class="md-skip">
          Skip to content
        </a>
      
    </div>
    <div data-md-component="announce">
      
    </div>
    
    
<header class="md-header md-header--shadow" data-md-component="header">
  <nav class="md-header__inner md-grid" aria-label="Header">
    <a href="index.html" title="NWChem" class="md-header__button md-logo" aria-label="NWChem" data-md-component="logo">
      
  <img src="assets/MS3logo.png" alt="logo">

    </a>
    <label class="md-header__button md-icon" for="__drawer">
      
      <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M3 6h18v2H3V6m0 5h18v2H3v-2m0 5h18v2H3v-2Z"/></svg>
    </label>
    <div class="md-header__title" data-md-component="header-title">
      <div class="md-header__ellipsis">
        <div class="md-header__topic">
          <span class="md-ellipsis">
            NWChem
          </span>
        </div>
        <div class="md-header__topic" data-md-component="header-topic">
          <span class="md-ellipsis">
            
              Solvation Models
            
          </span>
        </div>
      </div>
    </div>
    
      
        <form class="md-header__option" data-md-component="palette">
  
    
    <input class="md-option" data-md-color-media="" data-md-color-scheme="default" data-md-color-primary="indigo" data-md-color-accent="indigo"  aria-label="Switch to dark mode"  type="radio" name="__palette" id="__palette_0">
    
      <label class="md-header__button md-icon" title="Switch to dark mode" for="__palette_1" hidden>
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M12 8a4 4 0 0 0-4 4 4 4 0 0 0 4 4 4 4 0 0 0 4-4 4 4 0 0 0-4-4m0 10a6 6 0 0 1-6-6 6 6 0 0 1 6-6 6 6 0 0 1 6 6 6 6 0 0 1-6 6m8-9.31V4h-4.69L12 .69 8.69 4H4v4.69L.69 12 4 15.31V20h4.69L12 23.31 15.31 20H20v-4.69L23.31 12 20 8.69Z"/></svg>
      </label>
    
  
    <input class="md-option" data-md-color-media="" data-md-color-scheme="slate" data-md-color-primary="indigo" data-md-color-accent="indigo"  aria-label="Switch to light mode"  type="radio" name="__palette" id="__palette_1">
    
      <label class="md-header__button md-icon" title="Switch to light mode" for="__palette_0" hidden>
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M12 18c-.89 0-1.74-.2-2.5-.55C11.56 16.5 13 14.42 13 12c0-2.42-1.44-4.5-3.5-5.45C10.26 6.2 11.11 6 12 6a6 6 0 0 1 6 6 6 6 0 0 1-6 6m8-9.31V4h-4.69L12 .69 8.69 4H4v4.69L.69 12 4 15.31V20h4.69L12 23.31 15.31 20H20v-4.69L23.31 12 20 8.69Z"/></svg>
      </label>
    
  
</form>
      
    
      <script>var media,input,key,value,palette=__md_get("__palette");if(palette&&palette.color){"(prefers-color-scheme)"===palette.color.media&&(media=matchMedia("(prefers-color-scheme: light)"),input=document.querySelector(media.matches?"[data-md-color-media='(prefers-color-scheme: light)']":"[data-md-color-media='(prefers-color-scheme: dark)']"),palette.color.media=input.getAttribute("data-md-color-media"),palette.color.scheme=input.getAttribute("data-md-color-scheme"),palette.color.primary=input.getAttribute("data-md-color-primary"),palette.color.accent=input.getAttribute("data-md-color-accent"));for([key,value]of Object.entries(palette.color))document.body.setAttribute("data-md-color-"+key,value)}</script>
    
    
      <label class="md-header__button md-icon" for="__search">
        
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M9.5 3A6.5 6.5 0 0 1 16 9.5c0 1.61-.59 3.09-1.56 4.23l.27.27h.79l5 5-1.5 1.5-5-5v-.79l-.27-.27A6.516 6.516 0 0 1 9.5 16 6.5 6.5 0 0 1 3 9.5 6.5 6.5 0 0 1 9.5 3m0 2C7 5 5 7 5 9.5S7 14 9.5 14 14 12 14 9.5 12 5 9.5 5Z"/></svg>
      </label>
      <div class="md-search" data-md-component="search" role="dialog">
  <label class="md-search__overlay" for="__search"></label>
  <div class="md-search__inner" role="search">
    <form class="md-search__form" name="search">
      <input type="text" class="md-search__input" name="query" aria-label="Search" placeholder="Search" autocapitalize="off" autocorrect="off" autocomplete="off" spellcheck="false" data-md-component="search-query" required>
      <label class="md-search__icon md-icon" for="__search">
        
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M9.5 3A6.5 6.5 0 0 1 16 9.5c0 1.61-.59 3.09-1.56 4.23l.27.27h.79l5 5-1.5 1.5-5-5v-.79l-.27-.27A6.516 6.516 0 0 1 9.5 16 6.5 6.5 0 0 1 3 9.5 6.5 6.5 0 0 1 9.5 3m0 2C7 5 5 7 5 9.5S7 14 9.5 14 14 12 14 9.5 12 5 9.5 5Z"/></svg>
        
        <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M20 11v2H8l5.5 5.5-1.42 1.42L4.16 12l7.92-7.92L13.5 5.5 8 11h12Z"/></svg>
      </label>
      <nav class="md-search__options" aria-label="Search">
        
          <a href="javascript:void(0)" class="md-search__icon md-icon" title="Share" aria-label="Share" data-clipboard data-clipboard-text="" data-md-component="search-share" tabindex="-1">
            
            <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M18 16.08c-.76 0-1.44.3-1.96.77L8.91 12.7c.05-.23.09-.46.09-.7 0-.24-.04-.47-.09-.7l7.05-4.11c.54.5 1.25.81 2.04.81a3 3 0 0 0 3-3 3 3 0 0 0-3-3 3 3 0 0 0-3 3c0 .24.04.47.09.7L8.04 9.81C7.5 9.31 6.79 9 6 9a3 3 0 0 0-3 3 3 3 0 0 0 3 3c.79 0 1.5-.31 2.04-.81l7.12 4.15c-.05.21-.08.43-.08.66 0 1.61 1.31 2.91 2.92 2.91 1.61 0 2.92-1.3 2.92-2.91A2.92 2.92 0 0 0 18 16.08Z"/></svg>
          </a>
        
        <button type="reset" class="md-search__icon md-icon" title="Clear" aria-label="Clear" tabindex="-1">
          
          <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M19 6.41 17.59 5 12 10.59 6.41 5 5 6.41 10.59 12 5 17.59 6.41 19 12 13.41 17.59 19 19 17.59 13.41 12 19 6.41Z"/></svg>
        </button>
      </nav>
      
    </form>
    <div class="md-search__output">
      <div class="md-search__scrollwrap" tabindex="0" data-md-scrollfix>
        <div class="md-search-result" data-md-component="search-result">
          <div class="md-search-result__meta">
            Initializing search
          </div>
          <ol class="md-search-result__list" role="presentation"></ol>
        </div>
      </div>
    </div>
  </div>
</div>
    
    
      <div class="md-header__source">
        <a href="https://github.com/nwchemgit/nwchem-wiki" title="Go to repository" class="md-source" data-md-component="source">
  <div class="md-source__icon md-icon">
    
    <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 496 512"><!--! Font Awesome Free 6.5.2 by @fontawesome - https://fontawesome.com License - https://fontawesome.com/license/free (Icons: CC BY 4.0, Fonts: SIL OFL 1.1, Code: MIT License) Copyright 2024 Fonticons, Inc.--><path d="M165.9 397.4c0 2-2.3 3.6-5.2 3.6-3.3.3-5.6-1.3-5.6-3.6 0-2 2.3-3.6 5.2-3.6 3-.3 5.6 1.3 5.6 3.6zm-31.1-4.5c-.7 2 1.3 4.3 4.3 4.9 2.6 1 5.6 0 6.2-2s-1.3-4.3-4.3-5.2c-2.6-.7-5.5.3-6.2 2.3zm44.2-1.7c-2.9.7-4.9 2.6-4.6 4.9.3 2 2.9 3.3 5.9 2.6 2.9-.7 4.9-2.6 4.6-4.6-.3-1.9-3-3.2-5.9-2.9zM244.8 8C106.1 8 0 113.3 0 252c0 110.9 69.8 205.8 169.5 239.2 12.8 2.3 17.3-5.6 17.3-12.1 0-6.2-.3-40.4-.3-61.4 0 0-70 15-84.7-29.8 0 0-11.4-29.1-27.8-36.6 0 0-22.9-15.7 1.6-15.4 0 0 24.9 2 38.6 25.8 21.9 38.6 58.6 27.5 72.9 20.9 2.3-16 8.8-27.1 16-33.7-55.9-6.2-112.3-14.3-112.3-110.5 0-27.5 7.6-41.3 23.6-58.9-2.6-6.5-11.1-33.3 2.6-67.9 20.9-6.5 69 27 69 27 20-5.6 41.5-8.5 62.8-8.5s42.8 2.9 62.8 8.5c0 0 48.1-33.6 69-27 13.7 34.7 5.2 61.4 2.6 67.9 16 17.7 25.8 31.5 25.8 58.9 0 96.5-58.9 104.2-114.8 110.5 9.2 7.9 17 22.9 17 46.4 0 33.7-.3 75.4-.3 83.6 0 6.5 4.6 14.4 17.3 12.1C428.2 457.8 496 362.9 496 252 496 113.3 383.5 8 244.8 8zM97.2 352.9c-1.3 1-1 3.3.7 5.2 1.6 1.6 3.9 2.3 5.2 1 1.3-1 1-3.3-.7-5.2-1.6-1.6-3.9-2.3-5.2-1zm-10.8-8.1c-.7 1.3.3 2.9 2.3 3.9 1.6 1 3.6.7 4.3-.7.7-1.3-.3-2.9-2.3-3.9-2-.6-3.6-.3-4.3.7zm32.4 35.6c-1.6 1.3-1 4.3 1.3 6.2 2.3 2.3 5.2 2.6 6.5 1 1.3-1.3.7-4.3-1.3-6.2-2.2-2.3-5.2-2.6-6.5-1zm-11.4-14.7c-1.6 1-1.6 3.6 0 5.9 1.6 2.3 4.3 3.3 5.6 2.3 1.6-1.3 1.6-3.9 0-6.2-1.4-2.3-4-3.3-5.6-2z"/></svg>
  </div>
  <div class="md-source__repository">
    GitHub
  </div>
</a>
      </div>
    
  </nav>
  
</header>
    
    <div class="md-container" data-md-component="container">
      
      
      <main class="md-main" data-md-component="main">
        <div class="md-main__inner md-grid">
          
            
              <div class="md-sidebar md-sidebar--primary" data-md-component="sidebar" data-md-type="navigation" >
                <div class="md-sidebar__scrollwrap">
                  <div class="md-sidebar__inner">
                    

<nav class="md-nav md-nav--primary" aria-label="Navigation" data-md-level="0">
  <label class="md-nav__title" for="__drawer">
    <a href="index.html" title="NWChem" class="md-nav__button md-logo" aria-label="NWChem" data-md-component="logo">
      
  <img src="assets/MS3logo.png" alt="logo">

    </a>
    NWChem
  </label>
  
    <div class="md-nav__source">
      <a href="https://github.com/nwchemgit/nwchem-wiki" title="Go to repository" class="md-source" data-md-component="source">
  <div class="md-source__icon md-icon">
    
    <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 496 512"><!--! Font Awesome Free 6.5.2 by @fontawesome - https://fontawesome.com License - https://fontawesome.com/license/free (Icons: CC BY 4.0, Fonts: SIL OFL 1.1, Code: MIT License) Copyright 2024 Fonticons, Inc.--><path d="M165.9 397.4c0 2-2.3 3.6-5.2 3.6-3.3.3-5.6-1.3-5.6-3.6 0-2 2.3-3.6 5.2-3.6 3-.3 5.6 1.3 5.6 3.6zm-31.1-4.5c-.7 2 1.3 4.3 4.3 4.9 2.6 1 5.6 0 6.2-2s-1.3-4.3-4.3-5.2c-2.6-.7-5.5.3-6.2 2.3zm44.2-1.7c-2.9.7-4.9 2.6-4.6 4.9.3 2 2.9 3.3 5.9 2.6 2.9-.7 4.9-2.6 4.6-4.6-.3-1.9-3-3.2-5.9-2.9zM244.8 8C106.1 8 0 113.3 0 252c0 110.9 69.8 205.8 169.5 239.2 12.8 2.3 17.3-5.6 17.3-12.1 0-6.2-.3-40.4-.3-61.4 0 0-70 15-84.7-29.8 0 0-11.4-29.1-27.8-36.6 0 0-22.9-15.7 1.6-15.4 0 0 24.9 2 38.6 25.8 21.9 38.6 58.6 27.5 72.9 20.9 2.3-16 8.8-27.1 16-33.7-55.9-6.2-112.3-14.3-112.3-110.5 0-27.5 7.6-41.3 23.6-58.9-2.6-6.5-11.1-33.3 2.6-67.9 20.9-6.5 69 27 69 27 20-5.6 41.5-8.5 62.8-8.5s42.8 2.9 62.8 8.5c0 0 48.1-33.6 69-27 13.7 34.7 5.2 61.4 2.6 67.9 16 17.7 25.8 31.5 25.8 58.9 0 96.5-58.9 104.2-114.8 110.5 9.2 7.9 17 22.9 17 46.4 0 33.7-.3 75.4-.3 83.6 0 6.5 4.6 14.4 17.3 12.1C428.2 457.8 496 362.9 496 252 496 113.3 383.5 8 244.8 8zM97.2 352.9c-1.3 1-1 3.3.7 5.2 1.6 1.6 3.9 2.3 5.2 1 1.3-1 1-3.3-.7-5.2-1.6-1.6-3.9-2.3-5.2-1zm-10.8-8.1c-.7 1.3.3 2.9 2.3 3.9 1.6 1 3.6.7 4.3-.7.7-1.3-.3-2.9-2.3-3.9-2-.6-3.6-.3-4.3.7zm32.4 35.6c-1.6 1.3-1 4.3 1.3 6.2 2.3 2.3 5.2 2.6 6.5 1 1.3-1.3.7-4.3-1.3-6.2-2.2-2.3-5.2-2.6-6.5-1zm-11.4-14.7c-1.6 1-1.6 3.6 0 5.9 1.6 2.3 4.3 3.3 5.6 2.3 1.6-1.3 1.6-3.9 0-6.2-1.4-2.3-4-3.3-5.6-2z"/></svg>
  </div>
  <div class="md-source__repository">
    GitHub
  </div>
</a>
    </div>
  
  <ul class="md-nav__list" data-md-scrollfix>
    
      
    <li class="md-nav__item">
      <a href="index.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Homepage
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Home.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Manual
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_3" >
        
          
          <label class="md-nav__link" for="__nav_3" id="__nav_3_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    How to get NWChem
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_3_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_3">
            <span class="md-nav__icon md-icon"></span>
            How to get NWChem
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Download.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    How to download and install NWChem
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Compiling-NWChem.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Compiling NWChem from source
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_4" >
        
          
          <label class="md-nav__link" for="__nav_4" id="__nav_4_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Introduction 
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_4_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_4">
            <span class="md-nav__icon md-icon"></span>
            Introduction 
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Getting-Started.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Getting Started
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="NWChem-Architecture.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Architecture
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Capabilities.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Functionalities
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Top-level.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Top-level Directives
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Geometry.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Geometries
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Basis.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Basis sets
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ECP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Effective Core Potentials
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Relativistic-All-electron-Approximations.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Relativistic all-electron approximations
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_11" >
        
          
          <label class="md-nav__link" for="__nav_11" id="__nav_11_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Quantum-Mechanical-Methods
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_11_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_11">
            <span class="md-nav__icon md-icon"></span>
            Quantum-Mechanical-Methods
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Hartree-Fock-Theory-for-Molecules.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Hartree-Fock
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Density-Functional-Theory-for-Molecules.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Density Functional Theory (DFT)
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Excited-State-Calculations.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    CIS, TDHF, TDDFT
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="RT-TDDFT.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Real-time TDDFT
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Plane-Wave-Density-Functional-Theory.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Plane-Wave Density Functional Theory
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="TCE.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Tensor Contraction Engine Module: CI, MBPT, and CC
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="MP2.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    MP2
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="CCSD.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Coupled Cluster Calculations
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Multiconfiguration_SCF.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    MCSCF
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="GW.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Molecular GW
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="XTB.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    XTB
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_12" >
        
          
          <label class="md-nav__link" for="__nav_12" id="__nav_12_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Quantum Molecular Dynamics
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_12_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_12">
            <span class="md-nav__icon md-icon"></span>
            Quantum Molecular Dynamics
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Plane-Wave-Density-Functional-Theory.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Plane-Wave Density Functional Theory
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Gaussian-Basis-AIMD.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Gaussian Basis AIMD
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13" >
        
          
          <label class="md-nav__link" for="__nav_13" id="__nav_13_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Hybrid Approaches
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_13_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13">
            <span class="md-nav__icon md-icon"></span>
            Hybrid Approaches
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Solvation-Models.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Solvation Models
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="VEM-Model.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    VEM (Vertical Excitation or Emission) Model
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ONIOM.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Hybrid Calculations with ONIOM
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4" >
        
          
          <label class="md-nav__link" for="__nav_13_4" id="__nav_13_4_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="2" aria-labelledby="__nav_13_4_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4">
            <span class="md-nav__icon md-icon"></span>
            QMMM
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="qmmm_introduction.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Introduction
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM table of contents
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_3" >
        
          
          <label class="md-nav__link" for="__nav_13_4_3" id="__nav_13_4_3_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM Restart and Topology Files
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_3_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_3">
            <span class="md-nav__icon md-icon"></span>
            QMMM Restart and Topology Files
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="QMMM_Restart_and_Topology_Files.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Overview
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Preparation_Prerequisites.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Preparation Prerequisites
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_preparation_basic.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Qmmm preparation basic
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_preparation_solvation.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Qmmm preparation solvation
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_preparation_constraints.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Qmmm preparation constraints
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_4" >
        
          
          <label class="md-nav__link" for="__nav_13_4_4" id="__nav_13_4_4_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM Input File
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_4_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_4">
            <span class="md-nav__icon md-icon"></span>
            QMMM Input File
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="QMMM_Input_File.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Overview
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_QM_Parameters.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QM_Parameters
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_MM_Parameters.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM MM Parameters
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_QMMM_Parameters.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QM/MM parameters
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_5" >
        
          
          <label class="md-nav__link" for="__nav_13_4_5" id="__nav_13_4_5_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMMM Single Point Calculations
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_5_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_5">
            <span class="md-nav__icon md-icon"></span>
            QMMMM Single Point Calculations
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="qmmm_sp_energy.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Ground State Energy and Gradient
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Excited_States.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Excited State Energy
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="qmmm_sp_property.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Properties
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_ESP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM ESP Charge Analysis
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_13_4_6" >
        
          
          <label class="md-nav__link" for="__nav_13_4_6" id="__nav_13_4_6_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    QMMM Potential Energy Surface Analysis
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="3" aria-labelledby="__nav_13_4_6_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_13_4_6">
            <span class="md-nav__icon md-icon"></span>
            QMMM Potential Energy Surface Analysis
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Qmmm_optimization.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Optimization
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Transition_States.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Transition States
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_freq.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Hessians and Frequency
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Qmmm_NEB_Calculations.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Reaction Pathway Calculations with NEB
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Dynamics.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Dynamics
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Free_Energy.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Free Energy
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="QMMM_Appendix.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    QMMM Apppendix
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Bq.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Point charges
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="1D-RISM.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    1-D RISM
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_14" >
        
          
          <label class="md-nav__link" for="__nav_14" id="__nav_14_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Potential Energy Surface Analysis
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_14_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_14">
            <span class="md-nav__icon md-icon"></span>
            Potential Energy Surface Analysis
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Geometry-Optimization.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Geometry Optimization
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Hessians-and-Vibrational-Frequencies.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Hessians
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Constraints.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Constraints
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Nudged-Elastic-Band-and-Zero-Temperature-String-Methods.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Nudged Elastic Band and Zero Temperature String Methods
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_15" >
        
          
          <label class="md-nav__link" for="__nav_15" id="__nav_15_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Electronic Structure Analysis
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_15_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_15">
            <span class="md-nav__icon md-icon"></span>
            Electronic Structure Analysis
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Properties.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Properties
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ESP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Electrostatic potentials
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="DPLOT.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    DPLOT
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="FCIDUMP.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    FCIDUMP
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_16" >
        
          
          <label class="md-nav__link" for="__nav_16" id="__nav_16_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Other-Capabilities
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_16_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_16">
            <span class="md-nav__icon md-icon"></span>
            Other-Capabilities
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Electron-Transfer.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Electron Transfer
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Python.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Controlling NWChem with Python
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Quantum.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Quantum
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="VSCF.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Vibrational SCF (VSCF)
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="CCCA_method.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Correlation consistent Composite Approach (ccCA)
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Interface.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Interfaces to Other Programs
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_17" >
        
          
          <label class="md-nav__link" for="__nav_17" id="__nav_17_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Molecular Mechanics
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_17_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_17">
            <span class="md-nav__icon md-icon"></span>
            Molecular Mechanics
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Prepare.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Prepare
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="MD.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Molecular dynamics
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Analysis.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Analysis
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Format_of_MD_Files.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Format of MD files
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Python.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Controlling NWChem with Python
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_19" >
        
          
          <label class="md-nav__link" for="__nav_19" id="__nav_19_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    NWChem Examples
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_19_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_19">
            <span class="md-nav__icon md-icon"></span>
            NWChem Examples
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="Sample.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Sample input files
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Geometry-examples.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Examples of geometries using symmetry
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Benchmarks.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Benchmarks performed with NWChem
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Known-Bugs.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Known Bugs
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="FAQ.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    FAQ
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Tutorials.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    NWChem Tutorials
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Forum.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Forum
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Archived-Forum.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Archived Forum
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="EMSL_Arrows.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    EMSL Arrows
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item md-nav__item--nested">
      
        
        <input class="md-nav__toggle md-toggle " type="checkbox" id="__nav_27" >
        
          
          <label class="md-nav__link" for="__nav_27" id="__nav_27_label" tabindex="0">
            
  
  <span class="md-ellipsis">
    Supplementary Information
  </span>
  

            <span class="md-nav__icon md-icon"></span>
          </label>
        
        <nav class="md-nav" data-md-level="1" aria-labelledby="__nav_27_label" aria-expanded="false">
          <label class="md-nav__title" for="__nav_27">
            <span class="md-nav__icon md-icon"></span>
            Supplementary Information
          </label>
          <ul class="md-nav__list" data-md-scrollfix>
            
              
    <li class="md-nav__item">
      <a href="https://hpc.pnl.gov/globalarrays/" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Global Arrays
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="ARMCI.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Choosing the ARMCI Library
  </span>
  

      </a>
    </li>
  

          </ul>
        </nav>
      
    </li>
  

    <li class="md-nav__item">
      <a href="Interfaces-with-External-Software.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Interfaces with External Software
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Software-supporting-NWChem.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Software supporting NWChem
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="Containers.html" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Containers
  </span>
  

      </a>
    </li>
  

    <li class="md-nav__item">
      <a href="https://nwchemgit.github.io/nwchemusermanual.pdf" class="md-nav__link">
        
  
  <span class="md-ellipsis">
    Documentation in PDF format
  </span>
  

      </a>
    </li>
  

  </ul>
</nav>
                  </div>
                </div>
              </div>
            
            
              <div class="md-sidebar md-sidebar--secondary" data-md-component="sidebar" data-md-type="toc" >
                <div class="md-sidebar__scrollwrap">
                  <div class="md-sidebar__inner">
                    

<nav class="md-nav md-nav--secondary" aria-label="Table of contents">
  
  
    <label class="md-nav__title" for="__toc">
      <span class="md-nav__icon md-icon"></span>
      Table of contents
    </label>
    <ul class="md-nav__list" data-md-component="toc" data-md-scrollfix>
      
        <li class="md-nav__item">
  <a href="#overview" class="md-nav__link">
    <span class="md-ellipsis">
      Overview
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#cosmo" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO
    </span>
  </a>
  
    <nav class="md-nav" aria-label="COSMO">
      <ul class="md-nav__list">
        
          <li class="md-nav__item">
  <a href="#overview_1" class="md-nav__link">
    <span class="md-ellipsis">
      Overview
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-input-parameters" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO Input Parameters
    </span>
  </a>
  
    <nav class="md-nav" aria-label="COSMO Input Parameters">
      <ul class="md-nav__list">
        
          <li class="md-nav__item">
  <a href="#cosmo-off-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: OFF keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-dielec-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: DIELEC keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-parameters-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: PARAMETERS keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-radius-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: RADIUS keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-rsolv-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: RSOLV keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-screen-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: SCREEN keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-iscreen-keyword-deprecated-see-screen" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: ISCREEN keyword (deprecated, see SCREEN)
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-minbem-and-ificos-keywords" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: MINBEM and IFICOS keywords
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-lineq-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: LINEQ keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-zeta-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: ZETA keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-gamma_s-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: GAMMA_S keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-sw_tol-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: SW_TOL keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-do_gasphase-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: DO_GASPHASE keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-do_cosmo_ks-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: DO_COSMO_KS keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-do_cosmo_yk-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: DO_COSMO_YK keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#cosmo-do_cosmo_smd-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      COSMO: DO_COSMO_SMD keyword
    </span>
  </a>
  
</li>
        
      </ul>
    </nav>
  
</li>
        
      </ul>
    </nav>
  
</li>
      
        <li class="md-nav__item">
  <a href="#smd" class="md-nav__link">
    <span class="md-ellipsis">
      SMD
    </span>
  </a>
  
    <nav class="md-nav" aria-label="SMD">
      <ul class="md-nav__list">
        
          <li class="md-nav__item">
  <a href="#overview_2" class="md-nav__link">
    <span class="md-ellipsis">
      Overview
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-input-parameters" class="md-nav__link">
    <span class="md-ellipsis">
      SMD Input Parameters
    </span>
  </a>
  
    <nav class="md-nav" aria-label="SMD Input Parameters">
      <ul class="md-nav__list">
        
          <li class="md-nav__item">
  <a href="#smd-solvent-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLVENT keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-dielec-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: DIELEC keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-sola-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLA keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-solb-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLB keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-solc-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLC keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-solg-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLG keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-solh-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLH keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-soln-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: SOLN keyword
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-icds-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      SMD: ICDS keyword
    </span>
  </a>
  
</li>
        
      </ul>
    </nav>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-examples" class="md-nav__link">
    <span class="md-ellipsis">
      SMD Examples
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-example-water-solvent" class="md-nav__link">
    <span class="md-ellipsis">
      SMD Example: water solvent
    </span>
  </a>
  
</li>
        
          <li class="md-nav__item">
  <a href="#smd-example-new-solvent" class="md-nav__link">
    <span class="md-ellipsis">
      SMD Example: new solvent
    </span>
  </a>
  
</li>
        
      </ul>
    </nav>
  
</li>
      
        <li class="md-nav__item">
  <a href="#solvents-list-solvent-keyword" class="md-nav__link">
    <span class="md-ellipsis">
      Solvents List - Solvent keyword
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#usage-tips" class="md-nav__link">
    <span class="md-ellipsis">
      Usage Tips
    </span>
  </a>
  
</li>
      
        <li class="md-nav__item">
  <a href="#references" class="md-nav__link">
    <span class="md-ellipsis">
      References
    </span>
  </a>
  
</li>
      
    </ul>
  
</nav>
                  </div>
                </div>
              </div>
            
          
            <div class="md-content" data-md-component="content">
              <article class="md-content__inner md-typeset">
                
                  
    <a href="https://github.com/nwchemgit/nwchem-wiki/edit/master/COSMO-Solvation-Model.md" title="Edit this page" class="md-content__button md-icon">
      
      <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M20.71 7.04c.39-.39.39-1.04 0-1.41l-2.34-2.34c-.37-.39-1.02-.39-1.41 0l-1.84 1.83 3.75 3.75M3 17.25V21h3.75L17.81 9.93l-3.75-3.75L3 17.25Z"/></svg>
    </a>
  
  
    <a href="https://github.com/nwchemgit/nwchem-wiki/raw/master/COSMO-Solvation-Model.md" title="View source of this page" class="md-content__button md-icon">
      
      <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M12 9a3 3 0 0 0-3 3 3 3 0 0 0 3 3 3 3 0 0 0 3-3 3 3 0 0 0-3-3m0 8a5 5 0 0 1-5-5 5 5 0 0 1 5-5 5 5 0 0 1 5 5 5 5 0 0 1-5 5m0-12.5C7 4.5 2.73 7.61 1 12c1.73 4.39 6 7.5 11 7.5s9.27-3.11 11-7.5c-1.73-4.39-6-7.5-11-7.5Z"/></svg>
    </a>
  

<h1 id="solvation-models">Solvation Models<a class="headerlink" href="#solvation-models" title="Permanent link">&para;</a></h1>
<h2 id="overview">Overview<a class="headerlink" href="#overview" title="Permanent link">&para;</a></h2>
<p>Two solvation models are available in NWChem: <a href="#cosmo">COSMO</a> and <a href="#smd">SMD</a>.
Since some of the COSMO parameters are used for SMD, we suggest to read the COSMO section before the SMD one.</p>
<h2 id="cosmo">COSMO<a class="headerlink" href="#cosmo" title="Permanent link">&para;</a></h2>
<h3 id="overview_1">Overview<a class="headerlink" href="#overview_1" title="Permanent link">&para;</a></h3>
<p>COSMO is the continuum solvation &lsquo;COnductor-like Screening MOdel&rsquo; of A.
Klamt and G. Schüürmann to describe dielectric screening effects in
solvents<sup id="fnref_footnote_klamt1993"><a class="footnote-ref" href="#fn_footnote_klamt1993">1</a></sup>. This model has been enhanced by D.M. York and M.
Karplus<sup id="fnref_footnote_york1999"><a class="footnote-ref" href="#fn_footnote_york1999">2</a></sup> to create a smooth potential energy surface. The latter
facilitates geometry optimization and dynamics and the implementation
has been adapted to take advantage of those ideas.</p>
<p>The NWChem COSMO module implements algorithm for calculation of the
energy for the following methods:</p>
<ol>
<li>Restricted Hartree-Fock (RHF),</li>
<li>Restricted open-shell Hartree-Fock (ROHF),</li>
<li>Restricted Kohn-Sham DFT (DFT),</li>
<li>Unrestricted Kohn-Sham DFT (ODFT),</li>
</ol>
<p>by determining the solvent reaction field self-consistently with the
solute charge distribution from the respective methods. Note that COSMO
for unrestricted Hartree-Fock (UHF) method can also be performed by
invoking the DFT module with appropriate keywords.</p>
<p>Correlation energy of solvent molecules may also be evaluated at</p>
<ol>
<li>MP2,</li>
<li>CCSD,</li>
<li>CCSD+T(CCSD),</li>
<li>CCSD(T),</li>
</ol>
<p>levels of theory. It is cautioned, however, that these correlated COSMO
calculations determine the solvent reaction field using the HF charge
distribution of the solute rather than the charge distribution of the
correlation theory and are not entirely self consistent in that respect.
In other words, these calculations assume that the correlation effect
and solvation effect are largely additive, and the combination effect
thereof is neglected. COSMO for MCSCF has not been implemented yet.</p>
<p>In the current implementation the code calculates the gas-phase energy
of the system followed by the solution-phase energy, and returns the
electrostatic contribution to the solvation free energy. At the present
gradients are calculated analytically, but frequencies are calculated by
finite difference of the gradients.   <br />
The non-electrostatic
contributions can be calculated by turning on the <a href="#smd">SMD model</a>. It should
be noted that one must in general take into account the standard state
correction besides the electrostatic and cavitation/dispersion
contribution to the solvation free energy, when a comparison to
experimental data is made.</p>
<h3 id="cosmo-input-parameters">COSMO Input Parameters<a class="headerlink" href="#cosmo-input-parameters" title="Permanent link">&para;</a></h3>
<p>Invoking the COSMO solvation model is done by specifying the input COSMO
input block with the input options as:</p>
<pre><code>cosmo  
  [off]  
  [dielec  &lt;real dielec default 78.4&gt;]  
  [parameters &lt;filename&gt;]  
  [radius  &lt;real atom1&gt;  
           &lt;real atom2&gt;  
      . . .  
           &lt;real atomN&gt;]
  [rsolv &lt;real rsolv default 0.5&gt;]  
  [screen  &lt;ideal||ks||st&gt;]
  [iscren  &lt;integer iscren default 0, deprecated&gt;]  
  [minbem  &lt;integer minbem default 2&gt;]  
  [ificos  &lt;integer ificos default 0&gt;]  
  [lineq   &lt;integer lineq default 1&gt;]  
  [zeta &lt;real zeta default 0.98&gt;]  
  [gamma_s &lt;real gammas default 1.0&gt;]  
  [sw_tol &lt;real swtol default 1.0e-4&gt;]  
  [do_gasphase  &lt;logical do_gasphase default True&gt;] 
  [do_cosmo_ks]
  [do_cosmo_yk]
  [do_cosmo_smd]
end
</code></pre>
<p>followed by the task directive specifying the wavefunction and type of
calculation, e.g., <code>task scf energy</code>, <code>task mp2 energy</code>, <code>task dft
optimize</code>, etc.</p>
<h4 id="cosmo-off-keyword">COSMO: OFF keyword<a class="headerlink" href="#cosmo-off-keyword" title="Permanent link">&para;</a></h4>
<p><code>off</code> can be used to turn off COSMO in a compound (multiple task) run.
By default, once the COSMO solvation model has been defined it will be
used in subsequent calculations. Add the keyword <code>off</code> if COSMO is not
needed in subsequent calculations.</p>
<h4 id="cosmo-dielec-keyword">COSMO: DIELEC keyword<a class="headerlink" href="#cosmo-dielec-keyword" title="Permanent link">&para;</a></h4>
<p><code>dielec</code> is the value of the dielectric constant <span class="arithmatex">\( \epsilon \)</span> of the medium, with a
default value of 78.4 (the dielectric constant for water).
This value is used to scale the dielectric screening energy, as detailed in the <a href="#cosmo-screen-keyword">SCREEN section</a>.</p>
<h4 id="cosmo-parameters-keyword">COSMO: PARAMETERS keyword<a class="headerlink" href="#cosmo-parameters-keyword" title="Permanent link">&para;</a></h4>
<p><code>parameters</code> specifies COSMO radii parameters file that stores custom
setting for COSMO parameters. The format for such file consists of the
atom or element name followed by the radii. The program will first
attempt to match based on atom name and only then the element name.
Otherwise radius will be set based on default parameters. The file has
to present in one of the three location ( in the order of preference) -
directory specified by the environmental variable
<code>NWCHEM_COSMO_LIBRARY</code>, permanent directory, and run directory. </p>
<h4 id="cosmo-radius-keyword">COSMO: RADIUS keyword<a class="headerlink" href="#cosmo-radius-keyword" title="Permanent link">&para;</a></h4>
<p><code>radius</code> is an array that specifies the radius of the spheres associated
with each atom and that make up the molecule-shaped cavity. These values
will override default radii setting including those specified in the
COSMO parameter file (if any) Default values are Van der Waals radii.
Values are in units of angstroms. The codes uses the following Van der
Waals radii by default:</p>
<p>Default radii provided by Andreas Klamt (Cosmologic)</p>
<p>vdw radii: 1.17 (± 0.02) * Bondi radius<sup id="fnref_footnote_bondi1964"><a class="footnote-ref" href="#fn_footnote_bondi1964">3</a></sup></p>
<p>optimal vdw radii for H, C, N, O, F, S, Cl, Br, I<sup id="fnref_footnote_klamt1998"><a class="footnote-ref" href="#fn_footnote_klamt1998">4</a></sup></p>
<p>for heavy elements: 1.17*1.9</p>
<pre><code>     data (vander(i),i=1,102)  
    1 / 1.300,1.638,1.404,1.053,2.0475,2.00,  
    2   1.830,1.720,1.720,1.8018,1.755,1.638,  
    3   1.404,2.457,2.106,2.160,2.05,2.223,  
    4   2.223,2.223,2.223,2.223,2.223,2.223,  
    5   2.223,2.223,2.223,2.223,2.223,2.223,  
    6   2.223,2.223,2.223,2.223,2.160,2.223,  
    7   2.223,2.223,2.223,2.223,2.223,2.223,  
    8   2.223,2.223,2.223,2.223,2.223,2.223,  
    9   2.223,2.223,2.223,2.223,2.320,2.223,  
    1   2.223,2.223,2.223,2.223,2.223,2.223,  
    2   2.223,2.223,2.223,2.223,2.223,2.223,  
    3   2.223,2.223,2.223,2.223,2.223,2.223,  
    4   2.223,2.223,2.223,2.223,2.223,2.223,  
    5   2.223,2.223,2.223,2.223,2.223,2.223,  
    6   2.223,2.223,2.223,2.223,2.223,2.223,  
    7   2.223,2.223,2.223,2.223,2.223,2.223,  
    7   2.223,2.223,2.223,2.223,2.223,2.223/
</code></pre>
<p>For examples see Stefanovich et al.<sup id="fnref_footnote_stefanovich1995"><a class="footnote-ref" href="#fn_footnote_stefanovich1995">5</a></sup> and Barone et al.<sup id="fnref_footnote_barone1997"><a class="footnote-ref" href="#fn_footnote_barone1997">6</a></sup></p>
<h4 id="cosmo-rsolv-keyword">COSMO: RSOLV keyword<a class="headerlink" href="#cosmo-rsolv-keyword" title="Permanent link">&para;</a></h4>
<p><code>rsolv</code> is a parameter used to define the solvent accessible surface. See the original reference of Klamt and Schüürmann <sup id="fnref2_footnote_klamt1993"><a class="footnote-ref" href="#fn_footnote_klamt1993">1</a></sup> for a description. 
The default value is 0.5 (in angstroms). It is not used in the York and Karplus model (used by default in NWChem).</p>
<h4 id="cosmo-screen-keyword">COSMO: SCREEN keyword<a class="headerlink" href="#cosmo-screen-keyword" title="Permanent link">&para;</a></h4>
<p>The <code>screen</code> parameter defines the dielectric screening scaling.</p>
<ul>
<li><code>screen ideal</code> applies no scaling, meaning <span class="arithmatex">\( f(\epsilon) = 1 \)</span>. In this case,
the <a href="cosmo-dielec-keyword.md">dielectric constant</a> <span class="arithmatex">\( \epsilon \)</span> is irrelevant, as the solvent is treated as a perfect conductor with <span class="arithmatex">\( \epsilon = \infty \)</span>.</li>
<li><code>screen ks</code> uses the original scaling by Klamt and Schüürmann<sup id="fnref3_footnote_klamt1993"><a class="footnote-ref" href="#fn_footnote_klamt1993">1</a></sup>, given by <span class="arithmatex">\( f(\epsilon) = \frac{\epsilon - 1}{\epsilon + 1/2} \)</span>.</li>
<li><code>screen st</code> applies the modified scaling proposed by Stefanovich and Truong<sup id="fnref3_footnote_stefanovich1995"><a class="footnote-ref" href="#fn_footnote_stefanovich1995">5</a></sup>, defined as <span class="arithmatex">\( f(\epsilon) = \frac{\epsilon - 1}{\epsilon} \)</span>.</li>
</ul>
<p>By default, the modified scaling is used. For high dielectric values, the differences between these scaling methods become negligible.</p>
<h4 id="cosmo-iscreen-keyword-deprecated-see-screen">COSMO: ISCREEN keyword (deprecated, see <a href="#cosmo-screen-keyword">SCREEN</a>)<a class="headerlink" href="#cosmo-iscreen-keyword-deprecated-see-screen" title="Permanent link">&para;</a></h4>
<p><code>iscren</code> is a flag to define the dielectric charge scaling option.
<code>iscren 1</code> implies the original scaling from Klamt and Schüürmann,
mainly &ldquo;(&epsilon;-1)/(&epsilon;+1/2)&rdquo;, where &epsilon; is the
dielectric constant. <code>iscren 0</code> implies the modified scaling suggested
by Stefanovich and Truong<sup id="fnref2_footnote_stefanovich1995"><a class="footnote-ref" href="#fn_footnote_stefanovich1995">5</a></sup>, mainly &ldquo;(&epsilon;-1)/&epsilon;&ldquo;.
Default is to use the modified scaling. For high dielectric the
difference between the scaling is not significant.</p>
<h4 id="cosmo-minbem-and-ificos-keywords">COSMO: MINBEM and IFICOS keywords<a class="headerlink" href="#cosmo-minbem-and-ificos-keywords" title="Permanent link">&para;</a></h4>
<p>The <code>minbem</code> and <code>ificos</code> parameters define the tesselation of the unit sphere. The
approach still follows the original proposal by Klamt and Schüürmann to
some degree. Basically a tesselation is generated from <code>minbem</code> refining
passes starting from either an octahedron or an icosahedron. Each level
of refinement partitions the triangles of the current tesselation into
four triangles. This procedure is repeated recursively until the desired
granularity of the tesselation is reached. The induced point charges
from the polarization of the medium are assigned to the centers of the
tesselation. The default value is <code>minbem 2</code>. The flag <code>ificos</code> serves
to select the original tesselation, <code>ificos 0</code> for an octahedron
(default) and <code>ificos 1</code> for an icoshedron. Starting from an icosahedron
yields a somewhat finer tesselation that converges somewhat faster.
Solvation energies are not really sensitive to this choice for
sufficiently fine tesselations. The old &ldquo;maxbem&rdquo; directive is no longer
used.</p>
<h4 id="cosmo-lineq-keyword">COSMO: LINEQ keyword<a class="headerlink" href="#cosmo-lineq-keyword" title="Permanent link">&para;</a></h4>
<p>The <code>lineq</code> parameter serves to select the numerical algorithm to solve
the linear equations yielding the effective charges that represent the
polarization of the medium. <code>lineq 0</code> selects a dense matrix linear equation solver
(default), <code>lineq 1</code> selects an iterative method. For
large molecules where the number of effective charges is large, the
code selects the iterative method.</p>
<h4 id="cosmo-zeta-keyword">COSMO: ZETA keyword<a class="headerlink" href="#cosmo-zeta-keyword" title="Permanent link">&para;</a></h4>
<p><code>zeta</code> sets the width of the Gaussian charge distributions that were
suggested by York and Karplus to avoid singularities when two surface
charges coincide. The default value is <code>zeta 0.98</code> this value was chosen
to ensure that the results of the current implementation are as close as
possible to those of the original Klamt and Schüürmann based
implementation.</p>
<h4 id="cosmo-gamma_s-keyword">COSMO: GAMMA_S keyword<a class="headerlink" href="#cosmo-gamma_s-keyword" title="Permanent link">&para;</a></h4>
<p><code>gamma_s</code> modifies the width of the smooth switching function that
eliminates surface charges when their positions move into the sphere of
a neighboring atom. <code>gamma_s 0.0</code> leads to a heavyside or abrupt
switching function, whereas <code>gamma_s 1.0</code> maximizes the width of the
switching function. The default value is <code>gamma_s 1.0</code>.</p>
<h4 id="cosmo-sw_tol-keyword">COSMO: SW_TOL keyword<a class="headerlink" href="#cosmo-sw_tol-keyword" title="Permanent link">&para;</a></h4>
<p><code>sw_tol</code> specifies the cutoff of the switching function below which a
surface charge at a particular point is eliminated. The values of the
switching function lie in the domain from 0 to 1. This value should not
be set too small as that leads to instabilities in the linear system
solvers. The default value is <code>sw_tol 1.0e-4</code>.</p>
<h4 id="cosmo-do_gasphase-keyword">COSMO: DO_GASPHASE keyword<a class="headerlink" href="#cosmo-do_gasphase-keyword" title="Permanent link">&para;</a></h4>
<p><code>do_gasphase</code> is a flag to control whether the calculation of the
solvation energy is preceded by a gas phase calculation. The default is
to always perform a gas phase calculation first and then calculate the
solvation starting from the converged gas phase electron density.
However, in geometry optimizations this approach can double the cost. In
such a case setting <code>do_gasphase false</code> suppresses the gas phase
calculations and only the solvated system calculations are performed.
This option needs to be used with care as in some cases starting the
COSMO solvation from an unconverged electron density can generate
unphysical charges that lock the calculation into strange electron
distributions.</p>
<h4 id="cosmo-do_cosmo_ks-keyword">COSMO: DO_COSMO_KS keyword<a class="headerlink" href="#cosmo-do_cosmo_ks-keyword" title="Permanent link">&para;</a></h4>
<p><code>do_cosmo_ks</code> is a flag to turn on the Klamt-Schüürmann model  </p>
<h4 id="cosmo-do_cosmo_yk-keyword">COSMO: DO_COSMO_YK keyword<a class="headerlink" href="#cosmo-do_cosmo_yk-keyword" title="Permanent link">&para;</a></h4>
<p><code>do_cosmo_yk</code> is a flag to turn on the York-Karplus model (default)  </p>
<h4 id="cosmo-do_cosmo_smd-keyword">COSMO: DO_COSMO_SMD keyword<a class="headerlink" href="#cosmo-do_cosmo_smd-keyword" title="Permanent link">&para;</a></h4>
<p><code>do_cosmo_smd</code> is a flag to turn on the SMD model. More details can be found
at the <a href="#smd">SMD Model documentation</a>  </p>
<p>The following example is for a water molecule in &lsquo;water&rsquo;, using the
HF/6-31G** level of
theory:</p>
<pre><code>start  

geometry  
 o                  .0000000000         .0000000000        -.0486020332  
 h                  .7545655371         .0000000000         .5243010666  
 h                 -.7545655371         .0000000000         .5243010666  
end  
basis
 o library 6-31g**  
 h library 6-31g**  
end  
cosmo  
 dielec 78.0  
 radius 1.40  
        1.16  
        1.16  
 lineq  0  
end  
task scf energy
</code></pre>
<p>Alternatively, instead of listing COSMO radii parameters in the input,
the former can be loaded using an external file through the <code>parameters</code>
directive</p>
<pre><code>start  

geometry  
 ow                  .0000000000         .0000000000        -.0486020332  
 hw                  .7545655371         .0000000000         .5243010666  
 h                  -.7545655371         .0000000000         .5243010666  
end  
basis
 * library 6-31g**  
end

cosmo  
 dielec 78.0  
 lineq  0  
 parameters water.par  
end

task scf energy
</code></pre>
<p>where the <code>water.par</code> file has the following form:</p>
<pre><code>O 1.40
H 1.16
</code></pre>
<p>This will set radii of all oxygen atoms to 1.4 and all hydrogen atoms to
1.16. More fine grained control may be achieved using specific atom
names. For example, the following parameter file</p>
<pre><code>O    1.40
H    1.16
HW  1.06
</code></pre>
<p>will set a different radii of 1.06 to hydrogen atoms named HW. Note
that, as per general rule in NWChem, all names are case insensitive.</p>
<p>and placed in one of the these locations - directory specified by the
environmental variable <code>NWCHEM_COSMO_LIBRARY</code>, permanent directory, or
run directory.  </p>
<h2 id="smd">SMD<a class="headerlink" href="#smd" title="Permanent link">&para;</a></h2>
<h3 id="overview_2">Overview<a class="headerlink" href="#overview_2" title="Permanent link">&para;</a></h3>
<p>SMD denotes “solvation model based on density” and it is described in
detail in the 2009 paper by Marenich, Cramer and Truhlar<sup id="fnref_footnote_marenich2009"><a class="footnote-ref" href="#fn_footnote_marenich2009">7</a></sup>.  </p>
<p>The SMD model is a universal continuum solvation model where “universal”
denotes its applicability to any charged or uncharged solute in any
solvent or liquid medium for which a few key descriptors are known. The
word “continuum” denotes that the solvent is not represented explicitly
as a collection of discrete solvent molecules but rather as a dielectric
medium with surface tensions at the solute-solvent interface.</p>
<p>SMD directly calculates the free energy of solvation of an ideal
solvation process that occurs at fixed concentration (for example, from
an ideal gas at a concentration of 1 mol/L to an ideal solution at a
liquid-phase concentration of 1 mol/L) at 298 K, but this may converted
by standard thermodynamic formulas to a standard-state free energy of
solvation, which is defined as the transfer of molecules from an ideal
gas at 1 bar to an ideal 1 molar solution.</p>
<p>The SMD model separates the fixed-concentration free energy of solvation
into two components. The first component is the bulk-electrostatic
contribution arising from a self-consistent reaction field (SCRF)
treatment. The SCRF treatment involves an integration of the
nonhomogeneous-dielectric Poisson equation for bulk electrostatics in
terms of the <a href="#cosmo">COSMO model</a>
of Klamt and Schüürmann with the modified <a href="#cosmo-input-parameters">COSMO scaling factor</a> 
suggested by Stefanovich and Truong and by using the SMD
intrinsic atomic Coulomb radii. These radii have been optimized for H,
C, N, O, F, Si, P, S, Cl, and Br. For any other atom the current
implementation of the SMD model uses scaled values of the van der Waals
radii of Mantina et al<sup id="fnref_footnote_mantina2013"><a class="footnote-ref" href="#fn_footnote_mantina2013">8</a></sup>.</p>
<p>The scaling factor equals 1.52 for group 17 elements heavier than Br
(i.e., for I and At) and 1.18 for all other elements for which there are
no optimized SMD radii.</p>
<p>The second contribution to the fixed-concentration free energy of
solvation is the contribution arising from short-range interactions
between the solute and solvent molecules in the first solvation shell.
This contribution is called the cavity–dispersion–solvent-structure
(CDS) term, and it is a sum of terms that are proportional (with
geometry-dependent proportionality constants called atomic surface
tensions) to the solvent-accessible surface areas (SASAs) of the
individual atoms of the solute.</p>
<h3 id="smd-input-parameters">SMD Input Parameters<a class="headerlink" href="#smd-input-parameters" title="Permanent link">&para;</a></h3>
<p>The SMD model requires additional parameters in the <a href="#cosmo-input-parameters">COSMO input block</a></p>
<pre><code>cosmo  
  [do_cosmo_smd &lt;logical&gt;]
  [solvent (keyword)]
  [icds &lt;integer&gt;]
  [sola &lt;real&gt;]
  [solb &lt;real&gt;]
  [solc &lt;real&gt;]
  [solg &lt;real&gt;]
  [solh &lt;real&gt;]
  [soln &lt;real&gt;]
end  
</code></pre>
<p>At the moment the SMD model is available in NWChem only with the DFT
block</p>
<p>The SMD input options are as follows:</p>
<pre><code>do_cosmo_smd &lt;logical&gt;
</code></pre>
<p>The <code>do_cosmo_smd</code> keyword instructs NWChem to perform a ground-state SMD calculation
when set to a <code>true</code> value.</p>
<h4 id="smd-solvent-keyword">SMD: SOLVENT keyword<a class="headerlink" href="#smd-solvent-keyword" title="Permanent link">&para;</a></h4>
<pre><code>solvent (keyword)
</code></pre>
<p>a <code>solvent</code> keyword from the short name entry in the
<a href="#solvents-list-solvent-keyword">list of available SMD solvent names</a>.</p>
<p>When a solvent is specified by name, the descriptors for the solvent are
based on the Minnesota Solvent Descriptor Database<sup id="fnref_footnote_winget1999"><a class="footnote-ref" href="#fn_footnote_winget1999">9</a></sup>.  </p>
<p>The user can specify a solvent (by using a string using up to eight characters)
that is not on the list by using a new
solvent keyword and introducing user-provided values for the
following solvent descriptors:</p>
<h4 id="smd-dielec-keyword">SMD: DIELEC keyword<a class="headerlink" href="#smd-dielec-keyword" title="Permanent link">&para;</a></h4>
<pre><code>dielec (real input)
</code></pre>
<p>dielectric constant at 298 K  </p>
<h4 id="smd-sola-keyword">SMD: SOLA keyword<a class="headerlink" href="#smd-sola-keyword" title="Permanent link">&para;</a></h4>
<pre><code>sola (real input) 
</code></pre>
<p>Abraham’s hydrogen bond acidity   </p>
<h4 id="smd-solb-keyword">SMD: SOLB keyword<a class="headerlink" href="#smd-solb-keyword" title="Permanent link">&para;</a></h4>
<pre><code>solb (real input) 
</code></pre>
<p>Abraham’s hydrogen bond basicity  </p>
<h4 id="smd-solc-keyword">SMD: SOLC keyword<a class="headerlink" href="#smd-solc-keyword" title="Permanent link">&para;</a></h4>
<pre><code>solc (real input)
</code></pre>
<p>aromaticity as a fraction of non-hydrogenic solvent atoms that are aromatic carbon atoms  </p>
<h4 id="smd-solg-keyword">SMD: SOLG keyword<a class="headerlink" href="#smd-solg-keyword" title="Permanent link">&para;</a></h4>
<pre><code>solg (real input)
</code></pre>
<p>macroscopic surface tension of the solvent at an air/solvent interface at 298 K in units of
cal mol<sup>–1</sup> Å<sup>–2</sup><br />
(note that 1 dyne/cm = 1.43932 cal mol<sup>–1</sup> Å<sup>–2</sup>)  </p>
<h4 id="smd-solh-keyword">SMD: SOLH keyword<a class="headerlink" href="#smd-solh-keyword" title="Permanent link">&para;</a></h4>
<pre><code>solh (real input)
</code></pre>
<p>electronegative halogenicity as the fraction of non-hydrogenic solvent atoms that are F, Cl, or Br  </p>
<h4 id="smd-soln-keyword">SMD: SOLN keyword<a class="headerlink" href="#smd-soln-keyword" title="Permanent link">&para;</a></h4>
<pre><code>soln (real input)
</code></pre>
<p>index of refraction at optical frequencies at 293 K</p>
<h4 id="smd-icds-keyword">SMD: ICDS keyword<a class="headerlink" href="#smd-icds-keyword" title="Permanent link">&para;</a></h4>
<pre><code>icds (integer input)
</code></pre>
<p><code>icds</code> should have a value of 1 for water.
<code>icds</code> should have a value of 2  for any nonaqueous solvent.<br />
If <code>icds</code> is set equal to 2, then you need to provide the following solvent descriptors
(see the <a href="https://comp.chem.umn.edu/solvation/mnsddb.pdf">MN solvent descriptor database</a> ):</p>
<ul>
<li><a href="#smd-sola-keyword">sola</a> </li>
<li><a href="#smd-solb-keyword">solb</a></li>
<li><a href="#smd-solc-keyword">solc</a></li>
<li><a href="#smd-solg-keyword">solg</a> </li>
<li><a href="#smd-solh-keyword">solh</a> </li>
<li><a href="#smd-soln-keyword">soln</a> </li>
</ul>
<h3 id="smd-examples">SMD Examples<a class="headerlink" href="#smd-examples" title="Permanent link">&para;</a></h3>
<h3 id="smd-example-water-solvent">SMD Example: water solvent<a class="headerlink" href="#smd-example-water-solvent" title="Permanent link">&para;</a></h3>
<pre><code>echo 
title &quot;SMD/M06-2X/6-31G(d) solvation free energy for CF3COO- in water&quot;
start
charge -1
geometry nocenter
C    0.512211   0.000000  -0.012117
C   -1.061796   0.000000  -0.036672
O   -1.547400   1.150225  -0.006609
O   -1.547182  -1.150320  -0.006608
F    1.061911   1.087605  -0.610341
F    1.061963  -1.086426  -0.612313
F    0.993255  -0.001122   1.266928
symmetry c1
end
basis
* library 6-31G*
end
dft
 XC m06-2x
end
cosmo
 do_cosmo_smd true
 solvent water
end
task dft energy
</code></pre>
<h3 id="smd-example-new-solvent">SMD Example: new solvent<a class="headerlink" href="#smd-example-new-solvent" title="Permanent link">&para;</a></h3>
<p>Example using a user defined solvent, not present in the SMD list of solvents</p>
<pre><code>echo 
title &quot;SMD/M06-2X/6-31G(d) solvation free energy for CF3COO- in my solvent&quot;
start
charge -1
geometry nocenter
C    0.512211   0.000000  -0.012117
C   -1.061796   0.000000  -0.036672
O   -1.547400   1.150225  -0.006609
O   -1.547182  -1.150320  -0.006608
F    1.061911   1.087605  -0.610341
F    1.061963  -1.086426  -0.612313
F    0.993255  -0.001122   1.266928
symmetry c1
end
basis
* library 6-31G*
end
dft
 XC m06-2x
end
cosmo
 do_cosmo_smd true
 solvent mysolv 
 dielec 11.4
 sola 1.887
 solb 0.0
 soln 0.98
 icds 2
end
task dft energy
</code></pre>
<h2 id="solvents-list-solvent-keyword">Solvents List - Solvent keyword<a class="headerlink" href="#solvents-list-solvent-keyword" title="Permanent link">&para;</a></h2>
<p>The short name for the solvent from the table can be used  with the <code>solvent</code> keyword to define the solvent.<br />
Example with acetonitrile.</p>
<pre><code>cosmo
  solvent acetntrl
end
</code></pre>
<table>
<thead>
<tr>
<th>Long name</th>
<th>short name</th>
<th style="text-align: right;">dielec</th>
</tr>
</thead>
<tbody>
<tr>
<td>acetic acid</td>
<td>acetacid</td>
<td style="text-align: right;">6.2528</td>
</tr>
<tr>
<td>acetone</td>
<td>acetone</td>
<td style="text-align: right;">20.493</td>
</tr>
<tr>
<td>acetonitrile</td>
<td>acetntrl</td>
<td style="text-align: right;">35.688</td>
</tr>
<tr>
<td>acetophenone</td>
<td>acetphen</td>
<td style="text-align: right;">17.440</td>
</tr>
<tr>
<td>aniline</td>
<td>aniline</td>
<td style="text-align: right;">6.8882</td>
</tr>
<tr>
<td>anisole</td>
<td>anisole</td>
<td style="text-align: right;">4.2247</td>
</tr>
<tr>
<td>benzaldehyde</td>
<td>benzaldh</td>
<td style="text-align: right;">18.220</td>
</tr>
<tr>
<td>benzene</td>
<td>benzene</td>
<td style="text-align: right;">2.2706</td>
</tr>
<tr>
<td>benzonitrile</td>
<td>benzntrl</td>
<td style="text-align: right;">25.592</td>
</tr>
<tr>
<td>benzyl chloride</td>
<td>benzylcl</td>
<td style="text-align: right;">6.7175</td>
</tr>
<tr>
<td>1-bromo-2-methylpropane</td>
<td>brisobut</td>
<td style="text-align: right;">7.7792</td>
</tr>
<tr>
<td>bromobenzene</td>
<td>brbenzen</td>
<td style="text-align: right;">5.3954</td>
</tr>
<tr>
<td>bromoethane</td>
<td>brethane</td>
<td style="text-align: right;">9.01</td>
</tr>
<tr>
<td>bromoform</td>
<td>bromform</td>
<td style="text-align: right;">4.2488</td>
</tr>
<tr>
<td>1-bromooctane</td>
<td>broctane</td>
<td style="text-align: right;">5.0244</td>
</tr>
<tr>
<td>1-bromopentane</td>
<td>brpentan</td>
<td style="text-align: right;">6.269</td>
</tr>
<tr>
<td>2-bromopropane</td>
<td>brpropa2</td>
<td style="text-align: right;">9.3610</td>
</tr>
<tr>
<td>1-bromopropane</td>
<td>brpropan</td>
<td style="text-align: right;">8.0496</td>
</tr>
<tr>
<td>butanal</td>
<td>butanal</td>
<td style="text-align: right;">13.450</td>
</tr>
<tr>
<td>butanoic acid</td>
<td>butacid</td>
<td style="text-align: right;">2.9931</td>
</tr>
<tr>
<td>1-butanol</td>
<td>butanol</td>
<td style="text-align: right;">17.332</td>
</tr>
<tr>
<td>2-butanol</td>
<td>butanol2</td>
<td style="text-align: right;">15.944</td>
</tr>
<tr>
<td>butanone</td>
<td>butanone</td>
<td style="text-align: right;">18.246</td>
</tr>
<tr>
<td>butanonitrile</td>
<td>butantrl</td>
<td style="text-align: right;">24.291</td>
</tr>
<tr>
<td>butyl acetate</td>
<td>butile</td>
<td style="text-align: right;">4.9941</td>
</tr>
<tr>
<td>butylamine</td>
<td>nba</td>
<td style="text-align: right;">4.6178</td>
</tr>
<tr>
<td>n-butylbenzene</td>
<td>nbutbenz</td>
<td style="text-align: right;">2.360</td>
</tr>
<tr>
<td>sec-butylbenzene</td>
<td>sbutbenz</td>
<td style="text-align: right;">2.3446</td>
</tr>
<tr>
<td>tert-butylbenzene</td>
<td>tbutbenz</td>
<td style="text-align: right;">2.3447</td>
</tr>
<tr>
<td>carbon disulfide</td>
<td>cs2</td>
<td style="text-align: right;">2.6105</td>
</tr>
<tr>
<td>carbon tetrachloride</td>
<td>carbntet</td>
<td style="text-align: right;">2.2280</td>
</tr>
<tr>
<td>chlorobenzene</td>
<td>clbenzen</td>
<td style="text-align: right;">5.6968</td>
</tr>
<tr>
<td>sec-butyl chloride</td>
<td>secbutcl</td>
<td style="text-align: right;">8.3930</td>
</tr>
<tr>
<td>chloroform</td>
<td>chcl3</td>
<td style="text-align: right;">4.7113</td>
</tr>
<tr>
<td>1-chlorohexane</td>
<td>clhexane</td>
<td style="text-align: right;">5.9491</td>
</tr>
<tr>
<td>1-chloropentane</td>
<td>clpentan</td>
<td style="text-align: right;">6.5022</td>
</tr>
<tr>
<td>1-chloropropane</td>
<td>clpropan</td>
<td style="text-align: right;">8.3548</td>
</tr>
<tr>
<td>o-chlorotoluene</td>
<td>ocltolue</td>
<td style="text-align: right;">4.6331</td>
</tr>
<tr>
<td>m-cresol</td>
<td>m-cresol</td>
<td style="text-align: right;">12.440</td>
</tr>
<tr>
<td>o-cresol</td>
<td>o-cresol</td>
<td style="text-align: right;">6.760</td>
</tr>
<tr>
<td>cyclohexane</td>
<td>cychexan</td>
<td style="text-align: right;">2.0165</td>
</tr>
<tr>
<td>cyclohexanone</td>
<td>cychexon</td>
<td style="text-align: right;">15.619</td>
</tr>
<tr>
<td>cyclopentane</td>
<td>cycpentn</td>
<td style="text-align: right;">1.9608</td>
</tr>
<tr>
<td>cyclopentanol</td>
<td>cycpntol</td>
<td style="text-align: right;">16.989</td>
</tr>
<tr>
<td>cyclopentanone</td>
<td>cycpnton</td>
<td style="text-align: right;">13.58</td>
</tr>
<tr>
<td>cis-decalin</td>
<td>declncis</td>
<td style="text-align: right;">2.2139</td>
</tr>
<tr>
<td>trans-decalin</td>
<td>declntra</td>
<td style="text-align: right;">2.1781</td>
</tr>
<tr>
<td>decalin (cis/trans mixture)</td>
<td>declnmix</td>
<td style="text-align: right;">2.196</td>
</tr>
<tr>
<td>n-decane</td>
<td>decane</td>
<td style="text-align: right;">1.9846</td>
</tr>
<tr>
<td>1-decanol</td>
<td>decanol</td>
<td style="text-align: right;">7.5305</td>
</tr>
<tr>
<td>1,2-dibromoethane</td>
<td>edb12</td>
<td style="text-align: right;">4.9313</td>
</tr>
<tr>
<td>dibromomethane</td>
<td>dibrmetn</td>
<td style="text-align: right;">7.2273</td>
</tr>
<tr>
<td>dibutyl ether</td>
<td>butyleth</td>
<td style="text-align: right;">3.0473</td>
</tr>
<tr>
<td>o-dichlorobenzene</td>
<td>odiclbnz</td>
<td style="text-align: right;">9.9949</td>
</tr>
<tr>
<td>1,2-dichloroethane</td>
<td>edc12</td>
<td style="text-align: right;">10.125</td>
</tr>
<tr>
<td>cis-dichloroethylene</td>
<td>c12dce</td>
<td style="text-align: right;">9.200</td>
</tr>
<tr>
<td>trans-dichloroethylene</td>
<td>t12dce</td>
<td style="text-align: right;">2.140</td>
</tr>
<tr>
<td>dichloromethane</td>
<td>dcm</td>
<td style="text-align: right;">8.930</td>
</tr>
<tr>
<td>diethyl ether</td>
<td>ether</td>
<td style="text-align: right;">4.2400</td>
</tr>
<tr>
<td>diethyl sulfide</td>
<td>et2s</td>
<td style="text-align: right;">5.723</td>
</tr>
<tr>
<td>diethylamine</td>
<td>dietamin</td>
<td style="text-align: right;">3.5766</td>
</tr>
<tr>
<td>diiodomethane</td>
<td>mi</td>
<td style="text-align: right;">5.320</td>
</tr>
<tr>
<td>diisopropyl ether</td>
<td>dipe</td>
<td style="text-align: right;">3.380</td>
</tr>
<tr>
<td>dimethyl disulfide</td>
<td>dmds</td>
<td style="text-align: right;">9.600</td>
</tr>
<tr>
<td>dimethylsulfoxide</td>
<td>dmso</td>
<td style="text-align: right;">46.826</td>
</tr>
<tr>
<td>N,N-dimethylacetamide</td>
<td>dma</td>
<td style="text-align: right;">37.781</td>
</tr>
<tr>
<td>cis-1,2-dimethylcyclohexane</td>
<td>cisdmchx</td>
<td style="text-align: right;">2.060</td>
</tr>
<tr>
<td>N,N-dimethylformamide</td>
<td>dmf</td>
<td style="text-align: right;">37.219</td>
</tr>
<tr>
<td>2,4-dimethylpentane</td>
<td>dmepen24</td>
<td style="text-align: right;">1.8939</td>
</tr>
<tr>
<td>2,4-dimethylpyridine</td>
<td>dmepyr24</td>
<td style="text-align: right;">9.4176</td>
</tr>
<tr>
<td>2,6-dimethylpyridine</td>
<td>dmepyr26</td>
<td style="text-align: right;">7.1735</td>
</tr>
<tr>
<td>1,4-dioxane</td>
<td>dioxane</td>
<td style="text-align: right;">2.2099</td>
</tr>
<tr>
<td>diphenyl ether</td>
<td>phoph</td>
<td style="text-align: right;">3.730</td>
</tr>
<tr>
<td>dipropylamine</td>
<td>dproamin</td>
<td style="text-align: right;">2.9112</td>
</tr>
<tr>
<td>n-dodecane</td>
<td>dodecan</td>
<td style="text-align: right;">2.0060</td>
</tr>
<tr>
<td>1,2-ethanediol</td>
<td>meg</td>
<td style="text-align: right;">40.245</td>
</tr>
<tr>
<td>ethanethiol</td>
<td>etsh</td>
<td style="text-align: right;">6.667</td>
</tr>
<tr>
<td>ethanol</td>
<td>ethanol</td>
<td style="text-align: right;">24.852</td>
</tr>
<tr>
<td>ethyl acetate</td>
<td>etoac</td>
<td style="text-align: right;">5.9867</td>
</tr>
<tr>
<td>ethyl formate</td>
<td>etome</td>
<td style="text-align: right;">8.3310</td>
</tr>
<tr>
<td>ethylbenzene</td>
<td>eb</td>
<td style="text-align: right;">2.4339</td>
</tr>
<tr>
<td>ethylphenyl ether</td>
<td>phenetol</td>
<td style="text-align: right;">4.1797</td>
</tr>
<tr>
<td>fluorobenzene</td>
<td>c6h5f</td>
<td style="text-align: right;">5.420</td>
</tr>
<tr>
<td>1-fluorooctane</td>
<td>foctane</td>
<td style="text-align: right;">3.890</td>
</tr>
<tr>
<td>formamide</td>
<td>formamid</td>
<td style="text-align: right;">108.94</td>
</tr>
<tr>
<td>formic acid</td>
<td>formacid</td>
<td style="text-align: right;">51.100</td>
</tr>
<tr>
<td>n-heptane</td>
<td>heptane</td>
<td style="text-align: right;">1.9113</td>
</tr>
<tr>
<td>1-heptanol</td>
<td>heptanol</td>
<td style="text-align: right;">11.321</td>
</tr>
<tr>
<td>2-heptanone</td>
<td>heptnon2</td>
<td style="text-align: right;">11.658</td>
</tr>
<tr>
<td>4-heptanone</td>
<td>heptnon4</td>
<td style="text-align: right;">12.257</td>
</tr>
<tr>
<td>n-hexadecane</td>
<td>hexadecn</td>
<td style="text-align: right;">2.0402</td>
</tr>
<tr>
<td>n-hexane</td>
<td>hexane</td>
<td style="text-align: right;">1.8819</td>
</tr>
<tr>
<td>hexanoic acid</td>
<td>hexnacid</td>
<td style="text-align: right;">2.600</td>
</tr>
<tr>
<td>1-hexanol</td>
<td>hexanol</td>
<td style="text-align: right;">12.51</td>
</tr>
<tr>
<td>2-hexanone</td>
<td>hexanon2</td>
<td style="text-align: right;">14.136</td>
</tr>
<tr>
<td>1-hexene</td>
<td>hexene</td>
<td style="text-align: right;">2.0717</td>
</tr>
<tr>
<td>1-hexyne</td>
<td>hexyne</td>
<td style="text-align: right;">2.615</td>
</tr>
<tr>
<td>iodobenzene</td>
<td>c6h5i</td>
<td style="text-align: right;">4.5470</td>
</tr>
<tr>
<td>1-iodobutane</td>
<td>iobutane</td>
<td style="text-align: right;">6.173</td>
</tr>
<tr>
<td>iodoethane</td>
<td>c2h5i</td>
<td style="text-align: right;">7.6177</td>
</tr>
<tr>
<td>1-iodohexadecane</td>
<td>iohexdec</td>
<td style="text-align: right;">3.5338</td>
</tr>
<tr>
<td>iodomethane</td>
<td>ch3i</td>
<td style="text-align: right;">6.8650</td>
</tr>
<tr>
<td>1-iodopentane</td>
<td>iopentan</td>
<td style="text-align: right;">5.6973</td>
</tr>
<tr>
<td>1-iodopropane</td>
<td>iopropan</td>
<td style="text-align: right;">6.9626</td>
</tr>
<tr>
<td>isopropylbenzene</td>
<td>cumene</td>
<td style="text-align: right;">2.3712</td>
</tr>
<tr>
<td>p-isopropyltoluene</td>
<td>p-cymene</td>
<td style="text-align: right;">2.2322</td>
</tr>
<tr>
<td>mesitylene</td>
<td>mesityln</td>
<td style="text-align: right;">2.2650</td>
</tr>
<tr>
<td>methanol</td>
<td>methanol</td>
<td style="text-align: right;">32.613</td>
</tr>
<tr>
<td>2-methoxyethanol</td>
<td>egme</td>
<td style="text-align: right;">17.200</td>
</tr>
<tr>
<td>methyl acetate</td>
<td>meacetat</td>
<td style="text-align: right;">6.8615</td>
</tr>
<tr>
<td>methyl benzoate</td>
<td>mebnzate</td>
<td style="text-align: right;">6.7367</td>
</tr>
<tr>
<td>methyl butanoate</td>
<td>mebutate</td>
<td style="text-align: right;">5.5607</td>
</tr>
<tr>
<td>methyl formate</td>
<td>meformat</td>
<td style="text-align: right;">8.8377</td>
</tr>
<tr>
<td>4-methyl-2-pentanone</td>
<td>mibk</td>
<td style="text-align: right;">12.887</td>
</tr>
<tr>
<td>methyl propanoate</td>
<td>mepropyl</td>
<td style="text-align: right;">6.0777</td>
</tr>
<tr>
<td>2-methyl-1-propanol</td>
<td>isobutol</td>
<td style="text-align: right;">16.777</td>
</tr>
<tr>
<td>2-methyl-2-propanol</td>
<td>terbutol</td>
<td style="text-align: right;">12.470</td>
</tr>
<tr>
<td>N-methylaniline</td>
<td>nmeaniln</td>
<td style="text-align: right;">5.9600</td>
</tr>
<tr>
<td>methylcyclohexane</td>
<td>mecychex</td>
<td style="text-align: right;">2.024</td>
</tr>
<tr>
<td>N-methylformamide (E/Z mixture)</td>
<td>nmfmixtr</td>
<td style="text-align: right;">181.56</td>
</tr>
<tr>
<td>2-methylpentane</td>
<td>isohexan</td>
<td style="text-align: right;">1.890</td>
</tr>
<tr>
<td>2-methylpyridine</td>
<td>mepyrid2</td>
<td style="text-align: right;">9.9533</td>
</tr>
<tr>
<td>3-methylpyridine</td>
<td>mepyrid3</td>
<td style="text-align: right;">11.645</td>
</tr>
<tr>
<td>4-methylpyridine</td>
<td>mepyrid4</td>
<td style="text-align: right;">11.957</td>
</tr>
<tr>
<td>nitrobenzene</td>
<td>c6h5no2</td>
<td style="text-align: right;">34.809</td>
</tr>
<tr>
<td>nitroethane</td>
<td>c2h5no2</td>
<td style="text-align: right;">28.290</td>
</tr>
<tr>
<td>nitromethane</td>
<td>ch3no2</td>
<td style="text-align: right;">36.562</td>
</tr>
<tr>
<td>1-nitropropane</td>
<td>ntrprop1</td>
<td style="text-align: right;">23.730</td>
</tr>
<tr>
<td>2-nitropropane</td>
<td>ntrprop2</td>
<td style="text-align: right;">25.654</td>
</tr>
<tr>
<td>o-nitrotoluene</td>
<td>ontrtolu</td>
<td style="text-align: right;">25.669</td>
</tr>
<tr>
<td>n-nonane</td>
<td>nonane</td>
<td style="text-align: right;">1.9605</td>
</tr>
<tr>
<td>1-nonanol</td>
<td>nonanol</td>
<td style="text-align: right;">8.5991</td>
</tr>
<tr>
<td>5-nonanone</td>
<td>nonanone</td>
<td style="text-align: right;">10.600</td>
</tr>
<tr>
<td>n-octane</td>
<td>octane</td>
<td style="text-align: right;">1.9406</td>
</tr>
<tr>
<td>1-octanol</td>
<td>octanol</td>
<td style="text-align: right;">9.8629</td>
</tr>
<tr>
<td>2-octanone</td>
<td>octanon2</td>
<td style="text-align: right;">9.4678</td>
</tr>
<tr>
<td>n-pentadecane</td>
<td>pentdecn</td>
<td style="text-align: right;">2.0333</td>
</tr>
<tr>
<td>pentanal</td>
<td>pentanal</td>
<td style="text-align: right;">10.000</td>
</tr>
<tr>
<td>n-pentane</td>
<td>npentane</td>
<td style="text-align: right;">1.8371</td>
</tr>
<tr>
<td>pentanoic acid</td>
<td>pentacid</td>
<td style="text-align: right;">2.6924</td>
</tr>
<tr>
<td>1-pentanol</td>
<td>pentanol</td>
<td style="text-align: right;">15.130</td>
</tr>
<tr>
<td>2-pentanone</td>
<td>pentnon2</td>
<td style="text-align: right;">15.200</td>
</tr>
<tr>
<td>3-pentanone</td>
<td>pentnon3</td>
<td style="text-align: right;">16.780</td>
</tr>
<tr>
<td>1-pentene</td>
<td>pentene</td>
<td style="text-align: right;">1.9905</td>
</tr>
<tr>
<td>E-2-pentene</td>
<td>e2penten</td>
<td style="text-align: right;">2.051</td>
</tr>
<tr>
<td>pentyl acetate</td>
<td>pentacet</td>
<td style="text-align: right;">4.7297</td>
</tr>
<tr>
<td>pentylamine</td>
<td>pentamin</td>
<td style="text-align: right;">4.2010</td>
</tr>
<tr>
<td>perfluorobenzene</td>
<td>pfb</td>
<td style="text-align: right;">2.029</td>
</tr>
<tr>
<td>phenylmethanol</td>
<td>benzalcl</td>
<td style="text-align: right;">12.457</td>
</tr>
<tr>
<td>propanal</td>
<td>propanal</td>
<td style="text-align: right;">18.500</td>
</tr>
<tr>
<td>propanoic acid</td>
<td>propacid</td>
<td style="text-align: right;">3.440</td>
</tr>
<tr>
<td>1-propanol</td>
<td>propanol</td>
<td style="text-align: right;">20.524</td>
</tr>
<tr>
<td>2-propanol</td>
<td>propnol2</td>
<td style="text-align: right;">19.264</td>
</tr>
<tr>
<td>propanonitrile</td>
<td>propntrl</td>
<td style="text-align: right;">29.324</td>
</tr>
<tr>
<td>2-propen-1-ol</td>
<td>propenol</td>
<td style="text-align: right;">19.011</td>
</tr>
<tr>
<td>propyl acetate</td>
<td>propacet</td>
<td style="text-align: right;">5.5205</td>
</tr>
<tr>
<td>propylamine</td>
<td>propamin</td>
<td style="text-align: right;">4.9912</td>
</tr>
<tr>
<td>pyridine</td>
<td>pyridine</td>
<td style="text-align: right;">12.978</td>
</tr>
<tr>
<td>tetrachloroethene</td>
<td>c2cl4</td>
<td style="text-align: right;">2.268</td>
</tr>
<tr>
<td>tetrahydrofuran</td>
<td>thf</td>
<td style="text-align: right;">7.4257</td>
</tr>
<tr>
<td>tetrahydrothiophene-S,S-dioxide</td>
<td>sulfolan</td>
<td style="text-align: right;">43.962</td>
</tr>
<tr>
<td>tetralin</td>
<td>tetralin</td>
<td style="text-align: right;">2.771</td>
</tr>
<tr>
<td>thiophene</td>
<td>thiophen</td>
<td style="text-align: right;">2.7270</td>
</tr>
<tr>
<td>thiophenol</td>
<td>phsh</td>
<td style="text-align: right;">4.2728</td>
</tr>
<tr>
<td>toluene</td>
<td>toluene</td>
<td style="text-align: right;">2.3741</td>
</tr>
<tr>
<td>tributyl phosphate</td>
<td>tbp</td>
<td style="text-align: right;">8.1781</td>
</tr>
<tr>
<td>1,1,1-trichloroethane</td>
<td>tca111</td>
<td style="text-align: right;">7.0826</td>
</tr>
<tr>
<td>1,1,2-trichloroethane</td>
<td>tca112</td>
<td style="text-align: right;">7.1937</td>
</tr>
<tr>
<td>trichloroethene</td>
<td>tce</td>
<td style="text-align: right;">3.422</td>
</tr>
<tr>
<td>triethylamine</td>
<td>et3n</td>
<td style="text-align: right;">2.3832</td>
</tr>
<tr>
<td>2,2,2-trifluoroethanol</td>
<td>tfe222</td>
<td style="text-align: right;">26.726</td>
</tr>
<tr>
<td>1,2,4-trimethylbenzene</td>
<td>tmben124</td>
<td style="text-align: right;">2.3653</td>
</tr>
<tr>
<td>2,2,4-trimethylpentane</td>
<td>isoctane</td>
<td style="text-align: right;">1.9358</td>
</tr>
<tr>
<td>n-undecane</td>
<td>undecane</td>
<td style="text-align: right;">1.9910</td>
</tr>
<tr>
<td>m-xylene</td>
<td>m-xylene</td>
<td style="text-align: right;">2.3478</td>
</tr>
<tr>
<td>o-xylene</td>
<td>o-xylene</td>
<td style="text-align: right;">2.5454</td>
</tr>
<tr>
<td>p-xylene</td>
<td>p-xylene</td>
<td style="text-align: right;">2.2705</td>
</tr>
<tr>
<td>xylene (mixture)</td>
<td>xylenemx</td>
<td style="text-align: right;">2.3879</td>
</tr>
<tr>
<td>water</td>
<td>h2o</td>
<td style="text-align: right;">78.400</td>
</tr>
</tbody>
</table>
<h2 id="usage-tips">Usage Tips<a class="headerlink" href="#usage-tips" title="Permanent link">&para;</a></h2>
<p>Authors of paper <sup id="fnref2_footnote_marenich2009"><a class="footnote-ref" href="#fn_footnote_marenich2009">7</a></sup> report that<br />
&rdquo; &hellip; <em>the SMD/COSMO/NWChem calculations we employed finer grids (options minbem=3, maxbem=4, ificos=1) because the default NWChem tessellation parameters (options: minbem=2, maxbem=3, ificos=0) produced very large errors in solvation free energies</em>.&rdquo;<br />
Since the <code>maxbem</code> keyword is no longer in use, this paper&rsquo;s recommended input translate into</p>
<pre><code>cosmo
 minbem 3
 ificos 1
end
</code></pre>
<h2 id="references">References<a class="headerlink" href="#references" title="Permanent link">&para;</a></h2>
<div class="footnote">
<hr />
<ol>
<li id="fn_footnote_klamt1993">
<p>Klamt, A.; Schüürmann, G. COSMO: A New Approach to Dielectric Screening in Solvents with Explicit Expressions for the Screening Energy and Its Gradient. <em>J. Chem. Soc., Perkin Trans. 2</em> <strong>1993</strong>, No. 5, 799&ndash;805. <a href="https://doi.org/10.1039/p29930000799">https://doi.org/10.1039/p29930000799</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_klamt1993" title="Jump back to footnote 1 in the text">&#8617;</a><a class="footnote-backref" href="#fnref2_footnote_klamt1993" title="Jump back to footnote 1 in the text">&#8617;</a><a class="footnote-backref" href="#fnref3_footnote_klamt1993" title="Jump back to footnote 1 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_york1999">
<p>York, D. M.; Karplus, M. A Smooth Solvation Potential Based on the Conductor-Like Screening Model. <em>The Journal of Physical Chemistry A</em> <strong>1999</strong>, <em>103</em> (50), 11060&ndash;11079. <a href="https://doi.org/10.1021/jp992097l">https://doi.org/10.1021/jp992097l</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_york1999" title="Jump back to footnote 2 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_bondi1964">
<p>Bondi, A. Van Der Waals Volumes and Radii. <em>The Journal of Physical Chemistry</em> <strong>1964</strong>, <em>68</em> (3), 441&ndash;451. <a href="https://doi.org/10.1021/j100785a001">https://doi.org/10.1021/j100785a001</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_bondi1964" title="Jump back to footnote 3 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_klamt1998">
<p>Klamt, A.; Jonas, V.; Bürger, T.; Lohrenz, J. C. W. Refinement and Parametrization of COSMO-RS. <em>The Journal of Physical Chemistry A</em> <strong>1998</strong>, <em>102</em> (26), 5074&ndash;5085. <a href="https://doi.org/10.1021/jp980017s">https://doi.org/10.1021/jp980017s</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_klamt1998" title="Jump back to footnote 4 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_stefanovich1995">
<p>Stefanovich, E. V.; Truong, T. N. Optimized Atomic Radii for Quantum Dielectric Continuum Solvation Models. <em>Chemical Physics Letters</em> <strong>1995</strong>, <em>244</em> (1-2), 65&ndash;74. <a href="https://doi.org/10.1016/0009-2614(95)00898-e">https://doi.org/10.1016/0009-2614(95)00898-e</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_stefanovich1995" title="Jump back to footnote 5 in the text">&#8617;</a><a class="footnote-backref" href="#fnref2_footnote_stefanovich1995" title="Jump back to footnote 5 in the text">&#8617;</a><a class="footnote-backref" href="#fnref3_footnote_stefanovich1995" title="Jump back to footnote 5 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_barone1997">
<p>Barone, V.; Cossi, M.; Tomasi, J. A New Definition of Cavities for the Computation of Solvation Free Energies by the Polarizable Continuum Model. <em>The Journal of Chemical Physics</em> <strong>1997</strong>, <em>107</em> (8), 3210&ndash;3221. <a href="https://doi.org/10.1063/1.474671">https://doi.org/10.1063/1.474671</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_barone1997" title="Jump back to footnote 6 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_marenich2009">
<p>Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions. <em>The Journal of Physical Chemistry B</em> <strong>2009</strong>, <em>113</em> (18), 6378&ndash;6396. <a href="https://doi.org/10.1021/jp810292n">https://doi.org/10.1021/jp810292n</a>.&#160;<a class="footnote-backref" href="#fnref_footnote_marenich2009" title="Jump back to footnote 7 in the text">&#8617;</a><a class="footnote-backref" href="#fnref2_footnote_marenich2009" title="Jump back to footnote 7 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_mantina2013">
<p>Haynes, W. M. CRC Handbook of Chemistry and Physics; Mantina, M., Valero, R., Cramer, C. J., Truhlar, D. G., Eds.; Taylor &amp; Francis Group, 2013; pp 9&ndash;49.&#160;<a class="footnote-backref" href="#fnref_footnote_mantina2013" title="Jump back to footnote 8 in the text">&#8617;</a></p>
</li>
<li id="fn_footnote_winget1999">
<p>Winget, P.; Dolney, D. M.; Giesen, D. J.; Cramer, C. J.; Truhlar, D. G. Minnesota Solvent Descriptor Database. <em>Minneapolis, MN: Department of Chemistry and Supercomputer Institute</em> <strong>1999</strong>.&#160;<a class="footnote-backref" href="#fnref_footnote_winget1999" title="Jump back to footnote 9 in the text">&#8617;</a></p>
</li>
</ol>
</div>


              </article>
            </div>
          
          
<script>var target=document.getElementById(location.hash.slice(1));target&&target.name&&(target.checked=target.name.startsWith("__tabbed_"))</script>
        </div>
        
          <button type="button" class="md-top md-icon" data-md-component="top" hidden>
  
  <svg xmlns="http://www.w3.org/2000/svg" viewBox="0 0 24 24"><path d="M13 20h-2V8l-5.5 5.5-1.42-1.42L12 4.16l7.92 7.92-1.42 1.42L13 8v12Z"/></svg>
  Back to top
</button>
        
      </main>
      
        <footer class="md-footer">
  
    
  <div class="md-footer-meta md-typeset">
    <div class="md-footer-meta__inner md-grid">
      <div class="md-copyright">
  
  
    Made with
    <a href="https://squidfunk.github.io/mkdocs-material/" target="_blank" rel="noopener">
      Material for MkDocs
    </a>
  
</div>
      
    </div>
  </div>
</footer>
      
    </div>
    <div class="md-dialog" data-md-component="dialog">
      <div class="md-dialog__inner md-typeset"></div>
    </div>
    
    
    <script id="__config" type="application/json">{"base": ".", "features": ["navigation.top", "navigation.instant", "navigation.tracking", "navigation.indexes", "navigation.footer", "search.highlight", "search.share", "content.action.edit", "content.action.view", "content.code.copy"], "search": "assets/javascripts/workers/search.b8dbb3d2.min.js", "translations": {"clipboard.copied": "Copied to clipboard", "clipboard.copy": "Copy to clipboard", "search.result.more.one": "1 more on this page", "search.result.more.other": "# more on this page", "search.result.none": "No matching documents", "search.result.one": "1 matching document", "search.result.other": "# matching documents", "search.result.placeholder": "Type to start searching", "search.result.term.missing": "Missing", "select.version": "Select version"}}</script>
    
    
      <script src="assets/javascripts/bundle.ad660dcc.min.js"></script>
      
        <script src="js/print-site.js"></script>
      
        <script src="css/mathjax.js"></script>
      
      
        <script src="https://cdn.jsdelivr.net/npm/mathjax@3/es5/tex-chtml.js"></script>
      
    
  </body>
</html>