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Charge and multiplicity #31
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Hi HenriqueCSJ, I added the multiplicity option to the energy and optimize methods. But I haven't tested it yet. Thank you, kzfm. |
Hi! Thank you so much! |
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? |
Hi kimandsharp, you can set multiplicity as option when you call optimize. Formal charge of molecule is calculated automatically by using mol2xyz. Taka |
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).The text was updated successfully, but these errors were encountered: