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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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| 12:39:30 PM PDT - Thu, May 30th 2013 |
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Some of Grimme's tested functionals are not available (see for the full list of functionals in NWChem in the DFT documentation), while for others we're working on getting them set up. Any particular functional you are looking for. It would be pretty easy to add a couple of lines to allow users to input s6, sr6 and s8 coefficients.
Bert
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