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Mishima-syk / psikit

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

two stage RESP fit #40

Closed kexul closed 3 years ago

kexul commented 3 years ago

Add two stage RESP fit here. Latest resp from github https://github.com/cdsgroup/resp is required.

kexul commented 3 years ago

You may need conda remove resp and python setup.py install to install the latest resp plugin for psi4.

iwatobipen commented 3 years ago

Thanks for the PR. I confirmed the reference and code.