CCL:G: How to run a B3LYP-D3 calculation in GAMESS program?
- From: Yingbin Ge <yingbin.ge_-_gmail.com>
- Subject: CCL:G: How to run a B3LYP-D3 calculation in GAMESS
program?
- Date: Mon, 16 Nov 2015 21:41:40 -0800
Maryam,
If you search for Grimme in the INPUT.DOC file, you will get sth. like the
following:
empirical dispersion corrections:
DC = a flag to turn on Grimme's empirical dispersion
correction, involving scaled R**(-6) terms.
Parameters are basis set and functional
dependent, so they exist for only a few DFTTYP.
See R.Peverati and K.K.Baldridge J.Chem.Theory
Comput. 4, 2030(2008) for more values, which can
be entered using DCPAR.
(default=.FALSE., except when DFTTYP=B97-D)
N.B. This empiricism may also be added to plain
Hartree-Fock, by choosing DFTTYP=NONE with DC=.T.
DCOLD = a flag to use Grimme's original 2004 dispersion
correction, this forces DC=.T. (default=.FALSE.)
DCPAR = Grimme's parameter S6 for scaling a C6 term added
as an empirical correction to otherwise unchanged
functionals (showing Grimme's default for S6):
BLYP(1.20), PBE(0.75), BP86(1.05), TPSS(1.00),
B3LYP(1.05), B2PLYP(0.55). For B97-D, the -D also
changes the original functional, and the scale
factor is 1.25. DC works for other functionals,
if you make up your own value for DCPAR.
DCEXP = Grimme's parameter SR to scale the van der Waals
radii in the damping function. Relevant if DC=.T.
(default=1.0, except B2PLYP which uses 1.30)
Yingbin Ge
On Mon, Nov 16, 2015 at 7:52 AM, Maryam Sangani maryamrahmani794 . yahoo.com
<owner-chemistry(~)ccl.net> wrote:
>
> Sent to CCL by: "Maryam Sangani" [maryamrahmani794(0)yahoo.com]
> I want to do calculations using dispersion corrected B3LYP level in
> GAMESS program. I know how to run it in Gaussian 09 with the keyword
> iop(3/124=3). How to run a B3LYP-D3 calculation in GAMESS?
> It will be great if you can clarify me about these points.
> Thank you for the help,
> Regards
> Maryam>
>
>