From NWChem
Viewed 2813 times, With a total of 3 Posts
|
|
|
Just Got Here
Threads 1
Posts 2
|
|
| 9:35:27 AM PDT - Wed, May 29th 2013 |
|
Hello,
I was wondering what is used when the vdW 3 command is given. Is it Grimme's D3 all the time or is his used only for DFT functionals that he has tested (listed on his website)?
Also, is BJ damping used or zero damping?
Thanks!
|
|
|
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 4
Posts 597
|
|
| 11:42:42 AM PDT - Wed, May 29th 2013 |
|
For vdW 3 Grimme's D3 will be used for any functional. For those that have not been tested and parametrized a default value is used (which might not be the best value). I would recommend using D3 only with the tested functionals.
Right now we only have zero damping available.
|
|
|
|
|
|
Just Got Here
Threads 1
Posts 2
|
|
| 11:33:09 AM PDT - Thu, May 30th 2013 |
|
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!
|
|
|
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 4
Posts 597
|
|
| 12:39:30 PM PDT - Thu, May 30th 2013 |
|
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
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
