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



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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