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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
95 stars 19 forks source link

SAPT and FSAPT implementation #25

Closed iwatobipen closed 5 years ago

iwatobipen commented 5 years ago

I added Sapt class for SAPT and FSAPT calculation. And also added test script for the class.

kzfm commented 5 years ago

Could you add Jupyter notebook example to the example_sapt dir and add the link to README.md?