From owner-chemistry@ccl.net Fri Jun 16 15:55:00 2017 From: "Rodriguez, Jorge H jhrodrig::purdue.edu" To: CCL Subject: CCL:G: clarification -input methods to study the dispersion interactions Message-Id: <-52853-170616130200-23614-9aI+TdHefOa3avoPRmHMNQ:-:server.ccl.net> X-Original-From: "Rodriguez, Jorge H" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="iso-8859-1" Date: Fri, 16 Jun 2017 17:01:44 +0000 MIME-Version: 1.0 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 on behalf of KARTHICK Neelamegam Kannan nkkarthick1021-#-gmail.com 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