From chemistry-request@server.ccl.net Wed Sep 27 22:12:28 2000 Received: from iris.chem.cuhk.edu.hk (iris.chem.cuhk.edu.hk [137.189.38.205]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA03961 for ; Wed, 27 Sep 2000 22:12:27 -0400 Received: (from kurtz@localhost) by iris.chem.cuhk.edu.hk (8.9.3/8.9.3) id CAA02283; Fri, 29 Sep 2000 02:13:44 +0800 (HKT) Date: Thu, 28 Sep 2000 11:13:42 -0700 (PDT) From: "Abe Kurtz W.L. Chiu" To: chemistry@ccl.net Subject: Summary: H-bonding energy calculation using DFT Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, Thanks Wolfgang Roth, Andrew T Pudzianowski, David Power, Marc Walter and Jim Kress for their response. Thank you very much. My previous question is: ------------------------------------------------------------------- Recently, we are calculating the dissociation process of H-bonded complexes. We would like to know the major concerns on the H-bonded complexes using the DFT method. Any recommentation on the literature article is greatly appreciated. Thank you very much. ------------------------------------------------------------------- I summarizes all the responses as follows, ------------------------------------------------------------------- >From Wolfgang Roth (Wolfgang.Roth1@epost.de) Literature: A.J. Stone: The Theory of Intermolecular Forces, Clarendon Press Oxford 1996 If you speak of DFT I assume you mean the Kohn-Sham approach incroporated in most common ab initio programs. This ansatz is base on non-interacting ONE-electron (Kohn-Sham)orbitals. According to the Ref. above you cannot get any dispersion energy from that! >From Andrew T Pudzianowski (andrew.pudzianowski@bms.com) I published the following paper a few years ago: A. T. Pudzianowski, "A Systematic Appraisal of Density Functional Methodologies for Hydrogen Bonding in Binary Ionic Complexes," J. Phys. Chem. 100, 4781-4789 (1996). It compares DFT methods for strong H-bonded complexes, but it does review the more general DFT literature up to 1996 and provides a few contemporary references. It may be helpful to you. >From David Power (tdp0006@unt.edu) Steven Kass wrote a very nice paper testing almost all of the DFT methods regarding their accuracy in calculating proton affinities. Merril, G.N.; Kass, S.R.; J. Phys. Chem. 1996, 100, 17465-17471. >From Marc Walter(mwalter@student.uni-kl.de) - Kumar et al., Low barrier hydrogen bonds: Ab initio and DFT Investigations, J. Comp. Chem. 1998, 19, 1345-1352. - C. Tuma et al., Predicting the binding energies of H-Bonded complexes: A comparative DFT study, Phys. Chem. Chem. Phys. (PCCP) 1999, 1, 3939- 3947. -Novoa & Soso, Evaluation of the Density Functional Approximation on the Computation of H-Bond Interactions, J. Phys. Chem. 1995, 99, 15837- 15845. >From Jim Kress (kresslists@kressworks.com) http://www.kressworks.com/Research/Quantum_Chemistry/Potential_Energy_Surfac es/water_dimer/water_dimer_results.html ------------------------------------------------------------------- Best Regards, Kurtz Chiu Dept. of Chemistry, The Cinese University of Hong Kong