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gayverjr / opencap

An open source program for the description of metastable electronic states in molecules.
https://gayverjropencap.readthedocs.io/en/latest/index.html
MIT License
19 stars 7 forks source link

Rotate CAP matrix into same ordering as TDMs rather than vice versa #28

Open gayverjr opened 3 years ago

gayverjr commented 3 years ago

Marginal gains at best in wall time, but maybe a bit more flexible