fractional number of electrons with HF


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Quote:Nazarov Jul 16th 6:54 pm
I am sorry for possibly not clearly stating my problem.

My problem IS NOT to correct some not self-interaction free xc functional with the use of OEP. It rather is to carry out calculations with OEP, which is known to be self-interaction free.

Does NWChem allow this?

Thank you very much.
Vladimir.


No,
We do not have OEP implemented in NWChem