open shell mp2 directive

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Forum Vet

9:56:48 AM PDT - Mon, Oct 12th 2015
I believe that the NWChem BSSE bultiin functional might not be ready for open-shell systems. You might be in better shape using the python interface http://nwchemgit.github.io/index.php/Python#Scan_using_the_BSSE_counterpoise_corrected_energ...