From NWChem
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Just Got Here
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| 11:33:09 AM PDT - Thu, May 30th 2013 |
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Thank you for the astute response.
I had another question I was hoping you could answer:
In the following link it states the functionals available for D3 in NWChem:
(http://www.nwchem-sw.org/index.php/Release61:Density_Functional_Theory_for_Molecules)
"vdw 3 (s6 and alpha cannot be set manually). Functionals for which DFT-D3 is available in NWChem are BLYP, B3LYP, BP86, Becke97-D, PBE96, TPSS, PBE0, B2-LYP, BHLYP, TPSSH, PWB6K, B1B95, SSB-D, MPW1B95, MPWB1K, M05, M05-2X, M06L, M06, M06-2X, and M06HF"
I was wondering why these listed functionals do not match up with those on Grimme's website (http://www.thch.uni-bonn.de/tc/downloads/DFT-D3/functionals.html). Is it because only some of the functionals tested by Grimme are available in NWChem?
Thanks again!
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