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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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Two stage RESP fit #39

Open kexul opened 4 years ago

kexul commented 4 years ago

Hi, As far as I know, the standard resp fit schedule need two steps fit. Here only one step was performed, is that enough?

kexul commented 3 years ago

See https://github.com/Mishima-syk/psikit/pull/40

iwatobipen commented 3 years ago

Sorry for my rate reply and thanks for your question. I'll check your PR ASAP.

kexul commented 3 years ago

Though two stage fit was enforced now, there were some bugs in the code, see https://github.com/cdsgroup/resp/issues/16 . And another important issue was, I don't know how to VERIFY the calculated value. I calculated the charge for ethanol, 图片 and the referenced charge was, 图片 https://pubs.acs.org/doi/suppl/10.1021/ja00074a030/suppl_file/ja00074a030_si_001.pdf There deviation ranged from 0.1 to 0.5, is that huge? @iwatobipen