See cclib/cclib@90bfaad from refs/heads/master

Author: cclib

_sources/attributes_dev.rst.txt

@@ -10,13 +10,13 @@ Couldn't find cython becke routine
     `atommasses`_         atom masses                                                          daltons          array of rank 1
     `atomnos`_            atomic numbers                                                                        array of rank 1
     `atomspins`_          atomic spin densities                                                                 dict of arrays of rank 1
-    `ccenergies`_         molecular energies with Coupled-Cluster corrections                  eV               array of rank 2
+    `ccenergies`_         molecular energies with Coupled-Cluster corrections                  hartree          array of rank 2
     `charge`_             net charge of the system                                                              integer
     `coreelectrons`_      number of core electrons in atom pseudopotentials                                     array of rank 1
-    `dispersionenergies`_ dispersion energy corrections                                        eV               array of rank 1
+    `dispersionenergies`_ dispersion energy corrections                                        hartree          array of rank 1
     `enthalpy`_           sum of electronic and thermal enthalpies                             hartree/particle float
     `entropy`_            entropy (float, hartree/                                                              particle*kelvin
-    `etenergies`_         energies of electronic transitions                                   1/cm             array of rank 1
+    `etenergies`_         energies of electronic transitions                                   hartree          array of rank 1
     `etoscs`_             oscillator strengths of electronic transitions                                        array of rank 1
     `etdips`_             electric transition dipoles of electronic transitions                ebohr            array of rank 2
     `etveldips`_          velocity-gauge electric transition dipoles of electronic transitions ebohr            array of rank 2
@@ -37,10 +37,10 @@ Couldn't find cython becke routine
     `homos`_              molecular orbital indices of HOMO(s)                                                  array of rank 1
     `metadata`_           various metadata about the package and computation                                    dict
     `mocoeffs`_           molecular orbital coefficients                                                        list of arrays of rank 2
-    `moenergies`_         molecular orbital energies                                           eV               list of arrays of rank 1
+    `moenergies`_         molecular orbital energies                                           hartree          list of arrays of rank 1
     `moments`_            molecular multipole moments                                          a.u.             list of arrays[]
     `mosyms`_             orbital symmetries                                                                    list of lists
-    `mpenergies`_         molecular electronic energies with Møller-Plesset corrections        eV               array of rank 2
+    `mpenergies`_         molecular electronic energies with Møller-Plesset corrections        hartree          array of rank 2
     `mult`_               multiplicity of the system                                                            integer
     `natom`_              number of atoms                                                                       integer
     `nbasis`_             number of basis functions                                                             integer
@@ -60,7 +60,7 @@ Couldn't find cython becke routine
     `scanenergies`_       energies of potential energy surface                                                  list
     `scannames`_          names of variables scanned                                                            list of strings
     `scanparm`_           values of parameters in potential energy surface                                      list of tuples
-    `scfenergies`_        molecular electronic energies after SCF (Hartree-Fock, DFT)          eV               array of rank 1
+    `scfenergies`_        molecular electronic energies after SCF (Hartree-Fock, DFT)          hartree          array of rank 1
     `scftargets`_         targets for convergence of the SCF                                                    array of rank 2
     `scfvalues`_          current values for convergence of the SCF                                             list of arrays of rank 2
     `temperature`_        temperature used for Thermochemistry                                 kelvin           float

_sources/data_notes.rst.txt

@@ -149,7 +149,7 @@ However, in *all* cases the dispersion energy for a given geometry will also be
 etenergies
 ----------
 
-This is a rank 1 array that contains the energies of electronic transitions from a reference state to the excited states of the molecule, in ``cm<sup>-1</sup>``. There should be as many elements to this array as there are excited states calculated. Any type of excited state calculation should provide output that can be parsed into this attribute.
+This is a rank 1 array that contains the energies of electronic transitions from a reference state to the excited states of the molecule, in hartree. There should be as many elements to this array as there are excited states calculated. Any type of excited state calculation should provide output that can be parsed into this attribute.
 
 etoscs
 ------
@@ -389,7 +389,7 @@ Note: For restricted calculation, ``mocoeffs`` is still a list, but it only cont
 moenergies
 ----------
 
-A list of rank 1 arrays containing the molecular orbital energies in eV. The list is of length 1 for restricted calculations, but length 2 for unrestricted calculations.
+A list of rank 1 arrays containing the molecular orbital energies in hartree. The list is of length 1 for restricted calculations, but length 2 for unrestricted calculations.
 
 **GAMESS-UK**: similar to `mocoeffs`_, the directive `FORMAT HIGH`_ needs to be used if you want all of the eigenvalues printed.
 
@@ -521,7 +521,7 @@ An array containing the geometries for each step of shape ``[number of scan step
 scanenergies
 ------------
 
-A list containing the energies at each point of the scan. As with `scancoords`_, ``scanenergies`` is only equivalent to ``{scf,mp,cc}energies`` in the case of an unrelaxed scan of the scf, mp, and/or cc potential energy surface.
+A list containing the energies at each point of the scan. As with `scancoords`_, ``scanenergies`` is only equivalent to ``{scf,mp,cc}energies`` in the case of an unrelaxed scan of the SCF, MP, and/or CC potential energy surface.
 
 scannames
 ---------
@@ -536,7 +536,7 @@ A list of lists where each list contains the values scanned for each parameter i
 scfenergies
 -----------
 
-An array containing the converged SCF energies of the calculation, in eV. For an optimisation log file, there will be as many elements in this array as there were optimisation steps.
+An array containing the converged SCF energies of the calculation, in hartree. For an optimisation log file, there will be as many elements in this array as there were optimisation steps.
 
 If a dispersion correction of any form was used, it is part of the SCF energy and, in the event that it is separable, such as with D3 and similar empirical corrections, it is also available separately under `dispersionenergies`_.
 

attributes_dev.html

@@ -135,7 +135,7 @@
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#ccenergies">ccenergies</a></p></td>
 <td><p>molecular energies with Coupled-Cluster corrections</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 2</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#charge">charge</a></p></td>
@@ -150,7 +150,7 @@
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#dispersionenergies">dispersionenergies</a></p></td>
 <td><p>dispersion energy corrections</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 1</p></td>
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#enthalpy">enthalpy</a></p></td>
@@ -165,7 +165,7 @@
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etenergies">etenergies</a></p></td>
 <td><p>energies of electronic transitions</p></td>
-<td><p>1/cm</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 1</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etoscs">etoscs</a></p></td>
@@ -270,7 +270,7 @@
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#moenergies">moenergies</a></p></td>
 <td><p>molecular orbital energies</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>list of arrays of rank 1</p></td>
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#moments">moments</a></p></td>
@@ -285,7 +285,7 @@
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#mpenergies">mpenergies</a></p></td>
 <td><p>molecular electronic energies with Møller-Plesset corrections</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 2</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#mult">mult</a></p></td>
@@ -385,7 +385,7 @@
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></p></td>
 <td><p>molecular electronic energies after SCF (Hartree-Fock, DFT)</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 1</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scftargets">scftargets</a></p></td>

data_dev.html

@@ -147,7 +147,7 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#ccenergies">ccenergies</a></p></td>
 <td><p>molecular energies with Coupled-Cluster corrections</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 2</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#charge">charge</a></p></td>
@@ -162,7 +162,7 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#dispersionenergies">dispersionenergies</a></p></td>
 <td><p>dispersion energy corrections</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 1</p></td>
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#enthalpy">enthalpy</a></p></td>
@@ -177,7 +177,7 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#etenergies">etenergies</a></p></td>
 <td><p>energies of electronic transitions</p></td>
-<td><p>1/cm</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 1</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#etoscs">etoscs</a></p></td>
@@ -282,7 +282,7 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#moenergies">moenergies</a></p></td>
 <td><p>molecular orbital energies</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>list of arrays of rank 1</p></td>
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#moments">moments</a></p></td>
@@ -297,7 +297,7 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#mpenergies">mpenergies</a></p></td>
 <td><p>molecular electronic energies with Møller-Plesset corrections</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 2</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#mult">mult</a></p></td>
@@ -397,7 +397,7 @@ <h2>Description of parsed data<a class="headerlink" href="#description-of-parsed
 </tr>
 <tr class="row-even"><td><p><a class="reference external" href="data_notes.html#scfenergies">scfenergies</a></p></td>
 <td><p>molecular electronic energies after SCF (Hartree-Fock, DFT)</p></td>
-<td><p>eV</p></td>
+<td><p>hartree</p></td>
 <td><p>array of rank 1</p></td>
 </tr>
 <tr class="row-odd"><td><p><a class="reference external" href="data_notes.html#scftargets">scftargets</a></p></td>

data_notes.html

@@ -266,7 +266,7 @@ <h2>dispersionenergies<a class="headerlink" href="#dispersionenergies" title="Li
 </section>
 <section id="etenergies">
 <h2>etenergies<a class="headerlink" href="#etenergies" title="Link to this heading"></a></h2>
-<p>This is a rank 1 array that contains the energies of electronic transitions from a reference state to the excited states of the molecule, in <code class="docutils literal notranslate"><span class="pre">cm&lt;sup&gt;-1&lt;/sup&gt;</span></code>. There should be as many elements to this array as there are excited states calculated. Any type of excited state calculation should provide output that can be parsed into this attribute.</p>
+<p>This is a rank 1 array that contains the energies of electronic transitions from a reference state to the excited states of the molecule, in hartree. There should be as many elements to this array as there are excited states calculated. Any type of excited state calculation should provide output that can be parsed into this attribute.</p>
 </section>
 <section id="etoscs">
 <h2>etoscs<a class="headerlink" href="#etoscs" title="Link to this heading"></a></h2>
@@ -440,7 +440,7 @@ <h2>mocoeffs<a class="headerlink" href="#mocoeffs" title="Link to this heading">
 </section>
 <section id="moenergies">
 <span id="index-8"></span><h2>moenergies<a class="headerlink" href="#moenergies" title="Link to this heading"></a></h2>
-<p>A list of rank 1 arrays containing the molecular orbital energies in eV. The list is of length 1 for restricted calculations, but length 2 for unrestricted calculations.</p>
+<p>A list of rank 1 arrays containing the molecular orbital energies in hartree. The list is of length 1 for restricted calculations, but length 2 for unrestricted calculations.</p>
 <p><strong>GAMESS-UK</strong>: similar to <a class="reference internal" href="#mocoeffs">mocoeffs</a>, the directive <a class="reference external" href="https://web.archive.org/web/20190809100513/http://www.cfs.dl.ac.uk/docs/html/part3/node8.html">FORMAT HIGH</a> needs to be used if you want all of the eigenvalues printed.</p>
 <p><strong>Jaguar</strong>: the first ten virtual orbitals are printed by default. In order to print more, use the <code class="docutils literal notranslate"><span class="pre">ipvirt</span></code> keyword, with <code class="docutils literal notranslate"><span class="pre">ipvirt=-1</span></code> printing all virtual orbitals.</p>
 </section>
@@ -613,7 +613,7 @@ <h2>scancoords<a class="headerlink" href="#scancoords" title="Link to this headi
 </section>
 <section id="scanenergies">
 <h2>scanenergies<a class="headerlink" href="#scanenergies" title="Link to this heading"></a></h2>
-<p>A list containing the energies at each point of the scan. As with <a class="reference internal" href="#scancoords">scancoords</a>, <code class="docutils literal notranslate"><span class="pre">scanenergies</span></code> is only equivalent to <code class="docutils literal notranslate"><span class="pre">{scf,mp,cc}energies</span></code> in the case of an unrelaxed scan of the scf, mp, and/or cc potential energy surface.</p>
+<p>A list containing the energies at each point of the scan. As with <a class="reference internal" href="#scancoords">scancoords</a>, <code class="docutils literal notranslate"><span class="pre">scanenergies</span></code> is only equivalent to <code class="docutils literal notranslate"><span class="pre">{scf,mp,cc}energies</span></code> in the case of an unrelaxed scan of the SCF, MP, and/or CC potential energy surface.</p>
 </section>
 <section id="scannames">
 <h2>scannames<a class="headerlink" href="#scannames" title="Link to this heading"></a></h2>
@@ -625,7 +625,7 @@ <h2>scanparm<a class="headerlink" href="#scanparm" title="Link to this heading">
 </section>
 <section id="scfenergies">
 <h2>scfenergies<a class="headerlink" href="#scfenergies" title="Link to this heading"></a></h2>
-<p>An array containing the converged SCF energies of the calculation, in eV. For an optimisation log file, there will be as many elements in this array as there were optimisation steps.</p>
+<p>An array containing the converged SCF energies of the calculation, in hartree. For an optimisation log file, there will be as many elements in this array as there were optimisation steps.</p>
 <p>If a dispersion correction of any form was used, it is part of the SCF energy and, in the event that it is separable, such as with D3 and similar empirical corrections, it is also available separately under <a class="reference internal" href="#dispersionenergies">dispersionenergies</a>.</p>
 <p>If any other corrections were present in calculating the SCF energy, in particular perturbative, empirical, or “single-shot” corrections, assume that they are <em>not</em> present in <code class="docutils literal notranslate"><span class="pre">scfenergies</span></code>.  Corrections included self-consistently, such as from implicit solvation models, should be present.  Check the parsed result carefully and, when in doubt, ask on the issue tracker.</p>
 <p><strong>Molpro</strong>: typically prints output about geometry optimisation in a separate logfile. So, both that and the initial output need to be passed to the cclib parser.</p>