/tools/pyqchem

pyqchem

jjgoings/pyqchem

GitHub
toolsmall-moleculequantum-chemistry
12 stars3 forksPythonAdded February 8, 2026
summary

pyqchem is a Python repository that contains routines for performing electronic structure calculations on atoms and small molecules. It allows users to execute various quantum chemistry methods, such as MP2, by modifying the script parameters.

description

Python quantum chemistry (experimental and test routines)

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