Open Anharmonic -- A computational chemistry toolkit
Project description
Open Anharmonic is a Python wrapper for computational chemistry software packages intended to enable VPT2 computation of anharmonic vibrational constants. No VPT2 functionality is implemented as yet.
Other types of calculations are under consideration.
An adjunct goal of the project is to expose an API providing convenient access to various results of standalone calculations, as well as tools to manipulate those results.
The project source can be found at GitHub: bskinn/opan (v0.4rc1 CHANGELOG)
Documentation can be found at readthedocs.org:
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