The ORCA Python Interface (OPI) is a Python library to create input and parse output of ORCA. It is designed as an open source community effort to make ORCA calculations as accessible as possible and ...
This is a modified version of pyDRTtools with added batch run and import functionality. The original work was developed by Francesco Ciucci and Adeleke Maradesa from ciuccislab. Note: This fork adds ...
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