CCL:G: clarification -input methods to study the dispersion interactions

[saied soliman <saied1soliman:-:yahoo.com>]

Gaussian 09 help contain many default functionals with dispersion corrections such as wb97xd, B97D, ---. May be using one of these methods with a proper basis set seems enough for your system.

Good luck

Saied

On Saturday, June 17, 2017 12:19 AM, David Shobe avidshobe*yahoo.com <owner-chemistry/./ccl.net> wrote:

N.K.--

I suppose a literature search for "(density functional or dft) and dispersion" gives too many answers to be useful, but maybe just randomly pick a few recent papers and see what density functionals they used?  Don't use Google, but something that knows what and and or mean.  Hopefully your university has a suitable literature database.

--David Shobe

On Friday, June 16, 2017 11:20 AM, KARTHICK Neelamegam Kannan nkkarthick1021-#-gmail.com <owner-chemistry]|[ccl.net> wrote:

Sent to CCL by: "KARTHICK Neelamegam Kannan" [nkkarthick1021~~gmail.com]

Hello,

  I am a research scholar working on Chemical Physics. I use Density

Functional Theory to study the weak molecular interactions. I am using

Gaussian09W program for simulating the molecular complexes. Can you please

provide me information regarding the identification of dispersion

interactions in optimized molecular complexes? Moreover please help me by

providing the input methods or keywords in Gaussian programme which is

required for studying the dispersion interactions. Because one of my papers

got rejected recently, in which i had employed B3LYP methods . The reviewer

commented me that B3LYP method is not appropriate to study the dispersion

interactions. So Kindly help me on how to study the dispersion interactions

in molecular complexes using Gaussian programme.

Regards,

N. K. Karthick

Research Scholar

Department of Physics

Thiagarajar College

Madurai

Tamilnadu

India

e mail id  nkkarthick1021 at gmail dot com

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