| 12:45:54 PM PDT - Wed, Sep 2nd 2015 |
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Thanks for the explanation, Edoapra.
I'm just a bit confused because in the documentation - which I checked before running - it says:
Quote: Functionals for which DFT-D3 is available in NWChem are BLYP, B3LYP, BP86, Becke97-D, PBE96, TPSS, PBE0, B2PLYP, BHLYP, TPSSH, PWB6K, B1B95, SSB-D, MPW1B95, MPWB1K, M05, M05-2X, M06L, M06, M06-2X, and M06HF
So there is PBE96 mentioned. Is it then available only after the patch or does the patch just throw a proper error? If so, where can I find a list of supported functionals?
Thanks again!
Bob
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