fractional number of electrons with HF
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Forum Vet
1:57:27 PM PDT - Thu, Jul 17th 2014
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