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How can I do an X3LYP calculation in NWChem?

April 26, 2017calculation nwchem

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How can I do an X3LYP calculation in NWChem?

2 Answers

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10 Posted

The X3LYP functional is not available as a keyword. However, using section 11.3 (specifically 11.3.1 and 11.3.

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Posted

The X3LYP functional is not available as a keyword. However, using section 11.3 (specifically 11.3.1 and 11.3.2) of the NWChem user manual, and applying the parameters of the X3LYP paper on http://www.pnas.