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Two stage RESP fit #39

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kexul opened this issue Jul 17, 2020 · 3 comments
Open

Two stage RESP fit #39

kexul opened this issue Jul 17, 2020 · 3 comments
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@iwatobipen
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@kexul
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kexul commented Jul 17, 2020

Hi, As far as I know, the standard resp fit schedule need two steps fit. Here only one step was performed, is that enough?
@kzfm kzfm added the question Further information is requested label Jul 27, 2020
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kexul commented Aug 11, 2020

See #40

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

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kexul commented Aug 17, 2020 •
edited

Though two stage fit was enforced now, there were some bugs in the code, see cdsgroup/resp#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

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