An open source package for metastable electronic states in molecules.

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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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1.2.6

1.2.5

1.2.4

1.2.3

1.2.2

1.2.1.post1

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1.2.1

1.2.0

1.1.1

1.1.0

1.1.0b1 pre-release

1.0.3

1.0.2

1.0.1

1.0.0

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