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B3P86 Functional

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Forum >> NWChem's corner >> Running NWChem >> B3P86 Functional

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2:33:16 AM PDT - Sat, Apr 28th 2012
How would I request the B3P86 functional using NWChem?

Is it:

xc vwn_3 0.19 perdew86 0.81 HFexch 0.20 slater 0.80 becke88 nonlocal 0.72

?


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