CCL:G: clarification -input methods to study the dispersion
- From: "KARTHICK Neelamegam Kannan"
- Subject: CCL:G: clarification -input methods to study the
- Date: Fri, 16 Jun 2017 01:47:50 -0400
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