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catchemi

Python package for performing calculations incorporating the Newns-Anderson model of chemisorption with the different orthogonalization terms. See here for more details about the implementation.

Installation

The package can be installed using pip:

pip install .

(Optional) Install requirements for development

pip install .[dev] 

(Optional) Install requirements for documentation

pip install .[docs] 

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Implements the expressions for combining the Newns-Anderson model with the Hammer-Norskov for the orthogonalisation term

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