An open source package for metastable electronic states in molecules.
Project description
PyOpenCAP is an open-source package aimed at extending the capabilities of electronic structure packages to describe metastable electronic states.
Currently supported electronic structure packages are:
Q-Chem
OpenMolcas
PySCF
Psi4
Currently available features:
Box and Voronoi CAPs
Trajectory analysis tools
All PyOpenCAP wheels distributed on PyPi are MIT licensed.
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