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Mishima-syk / psikit

psi4+RDKit
BSD 3-Clause "New" or "Revised" License
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Charge and multiplicity #31

Open HenriqueCSJ opened 4 years ago

HenriqueCSJ commented 4 years ago

Could you, please, share an example on how to set charge and multiplicity? I'm doing print("SCF Energy: ", pk.energy("pbe/def2-svp")) in a cobalt complex and it is dying after 100 SCF iterations (but the multiplicity should be 4 instead of 1 anyway).

kzfm commented 4 years ago

Hi HenriqueCSJ,

I added the multiplicity option to the energy and optimize methods. But I haven't tested it yet. Please let me know if there is a bug or if you send some examples to us, we'll try them.

Thank you,

kzfm.

HenriqueCSJ commented 4 years ago

Hi! Thank you so much! Could you share an example on how to use the new feature so I can give it some test? (Is it updated on pip and conda or do I have to manually rebuild the code?)

kimandsharp commented 4 years ago

Really nice wrapper. worked well for me to RESP charges of reduced nicotinamide. Now need to do oxidized, with net charge +1. How to do this and is there an example? thanks. Kim Sharp

iwatobipen commented 4 years ago

Hi kimandsharp, you can set multiplicity as option when you call optimize. https://github.com/Mishima-syk/psikit/blob/master/psikit/psikit.py#L65

Formal charge of molecule is calculated automatically by using mol2xyz. https://github.com/Mishima-syk/psikit/blob/master/psikit/util.py Unfortunately there isn't an example of RESP charge calculation of charged molecule. I'll try it if you can provide structure information of the molecule. Thanks,

Taka