From owner-chemistry@ccl.net Fri May 7 17:02:00 2010 From: "Nuno A. G. Bandeira nuno.bandeira . ist.utl.pt" To: CCL Subject: CCL: Method for Hydrogen Bonding Message-Id: <-41820-100507140604-5171-9rDjRORZGea7S+n2+5oVKg__server.ccl.net> X-Original-From: "Nuno A. G. Bandeira" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 07 May 2010 19:27:00 +0200 MIME-Version: 1.0 Sent to CCL by: "Nuno A. G. Bandeira" [nuno.bandeira[-]ist.utl.pt] On 06-05-2010 17:46, Sanjay Bharathwaj computationalchemist.:.gmail.com wrote: > Could you please let me know the methods > either HF, DFT (if so which functional) that helps > me to study the hydrogen bonded interaction. > > I find from literatures, that MP2/Lanl2dz provides > the best.But i think it takes me long time for my system. > It's not a guaranteed bet that you'll get a proper description of the H bond using DFT but you could try Barone's modification of PW91 aka mPW91, or PBE or any functional using Grimme's empirically dispersion corrected DFT-D methodology. Also make sure you add enough polarisation functions to your atoms (simple LANL2DZ might not be enough). Best wishes Nuno -- Nuno A. G. Bandeira, AMRSC Laboratoire de Chimie LR6 Ecole Normale Superieure de Lyon 46, Allee d'Italie 69364 Lyon Cedex 07 - France http://cqb.fc.ul.pt/intheochem/nuno/ --