CCL:G: clarification -input methods to study the dispersion
- From: "Rodriguez, Jorge H"
- Subject: CCL:G: clarification -input methods to study the
- Date: Fri, 16 Jun 2017 17:01:44 +0000
Sent to CCL by: "Rodriguez, Jorge H" [jhrodrig\a/purdue.edu]
Dear N. K.
Your reviewer is correct pointing out the inability of B3LYP
to accurately capture the subtle effects of "dispersion".
You can take a look at our paper/methodology which explicitly
introduces empirical corrections for B3LYP, namely what
we called the B3LYP-DD methodology. Here DD indicates that
such empirical correction
""is achieved by optimizing parameters that moderate the empirical
by explicit comparison of density functional (B3LYP) energies with
distance-dependent (DD) reference values obtained at the CCSD(T)/CBS
"Correction to DFT interaction energies by an empirical dispersion term
valid for a range of intermolecular distances"
[Deligkaris & Rodriguez,
Phys. Chem. Chem. Phys., 2012,14, 3414-3424]
Jorge H. Rodriguez
Computational Biomolecular & Mesoscopic Physics Group
Department of Physics
West Lafayette, IN 47907
> From: owner-chemistry+jhrodrig==purdue.edu%ccl.net
<owner-chemistry+jhrodrig==purdue.edu%ccl.net> on behalf of KARTHICK
Neelamegam Kannan nkkarthick1021-#-gmail.com <owner-chemistry%ccl.net>
Sent: Friday, June 16, 2017 1:47 AM
To: Rodriguez, Jorge H
Subject: CCL:G: clarification -input methods to study the dispersion
Sent to CCL by: "KARTHICK Neelamegam Kannan"
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.
N. K. Karthick
Department of Physics
e mail id nkkarthick1021 at gmail dot com