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



 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
 correction
  by explicit comparison of density functional (B3LYP) energies with
  distance-dependent (DD) reference values obtained at the CCSD(T)/CBS
 limit.""
 Reference:
  "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]
 Best wishes,
 ______________________________________________
 Jorge H. Rodriguez
 Associate Professor
 Computational Biomolecular & Mesoscopic Physics Group
 Department of Physics
 Purdue University
 West Lafayette, IN 47907
 URL:  http://www.physics.purdue.edu/biomolecular_physics/
 ________________________________________
 > 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
 interactions
 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