fractional number of electrons with HF

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9:57:09 AM PDT - Tue, Jul 15th 2014
Quote:Nazarov Jul 14th 4:02 pm Very good. Then does NWChem have optimized effective potential (OEP) functionality? You might want to have a look at the following section of the NWChem documentation http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#SIC_-...