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- pycc Public
PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
- SoAPy Public
Package for simulating ROA and VCD spectra from explicit solvation protocols with geometries obtained from molecular dynamics trajectories. SOlvation Algorithm in Python (SoAPy).
- MagPy Public
- Conformer_Generators Public
Bash scripts for generating conformations including through MD trajectories and OpenBabel.
- efpGamessPsi4 Public
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