Doing Quantum Chemistry through Python
<p>Quantum chemistry codes historically have tended to stand on their own either as open source or commercial codes. These programs each had unique input files and were designed to run from command line calls or batch job submissions. More recently, a number of codes have become available as python packages, able to integrate easily through scripts and packages built in the python language. As well as Psi4 there are packages such as <a href="https://pyscf.org/" rel="noopener ugc nofollow" target="_blank">PySCF</a> and <a href="https://pyscf.org/" rel="noopener ugc nofollow" target="_blank">PyQuante</a> all of which provide quantum chemistry methods through python.</p>
<p>This article is going to focus on using Psi4 for performing quantum chemistry calculations through python. Psi4 has a large number of methods and capabilities built in. It also comes with its own stand alone interface system Psithon which means it can be run as a conventional quantum chemistry code as well as through python.</p>
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