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 From chemistry-request@server.ccl.net Thu Sep 28 05:59:43 2000 Received: from mail-c.bcc.ac.uk (mail-c.bcc.ac.uk [144.82.100.23]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA05878 for ; Thu, 28 Sep 2000 05:59:42 -0400 Received: from socrates-a.ucl.ac.uk by mail-c.bcc.ac.uk with SMTP (Mailer); Thu, 28 Sep 2000 10:58:36 +0100 From: uccatvm Message-Id: <7432.200009280959@socrates-a.ucl.ac.uk> Subject: Re: CCL:Summary: H-bonding energy calculation using DFT To: chemistry@ccl.net (CCL) Date: Thu, 28 Sep 2000 10:59:16 +0100 (BST) In-Reply-To: from "Abe Kurtz W.L. Chiu" at Sep 28, 2000 11:13:42 AM X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Kurtz, > > 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. The following paper may also be of interest: Performance of recently developed kinetic energy density functionals for the calculation of hydrogen binding strengths and hydrogen-bonded structures A.D. Rabuck and G.E. Scuseria Theor. Chem. Acc. (2000) Best wishes, Tanja -- ==================================================================== Tanja van Mourik phone University College London work: +44 (0)20-7679-4665 Christopher Ingold Laboratories home: +44 (0)1895-259-312 20 Gordon Street e-mail London WC1H 0AJ work: T.vanMourik@ucl.ac.uk United Kingdom home: tanja@netcomuk.co.uk ==================================================================== From chemistry-request@server.ccl.net Thu Sep 28 03:58:56 2000 Received: from fsuj20.rz.uni-jena.de (fsuj20.rz.uni-jena.de [141.35.1.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA05277 for ; Thu, 28 Sep 2000 03:58:55 -0400 Received: from pc04.chemie.uni-jena.de (pc04.chemie.uni-jena.de [141.35.29.60]) by fsuj20.rz.uni-jena.de (8.10.0/8.10.0) with ESMTP id e8S7wlP08320 for ; Thu, 28 Sep 2000 09:58:47 +0200 (MET DST) Received: from pc04.chemie.uni-jena.de by pc04.chemie.uni-jena.de (8.8.8/1.1.22.3/02Dec99-0338PM) id JAA0000032102; Thu, 28 Sep 2000 09:58:47 +0200 (MET DST) Sender: goeller@pc04.chemie.uni-jena.de Message-ID: <39D2FA37.861F9754@pc04.chemie.uni-jena.de> Date: Thu, 28 Sep 2000 09:58:47 +0200 From: Andreas Goeller X-Mailer: Mozilla 4.5 [en] (X11; I; OSF1 V4.0 alpha) X-Accept-Language: German, de, en MIME-Version: 1.0 To: chemistry@ccl.net Subject: TDDFT / Gaussian Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, I am beginning to learn about the possibilities of time-dependent DFT, and experimenting with the capabilities in Gaussian. The keyword is td with flags nstates, 50-50, singlet, triplet ... I need about 14 top 20 states, which can not be obtained in one step due to memory/file problems. So I did 3 calculations. 1) #Bp86/6-31G* td=(nstates=5,50-50) scf=direct density 2) #Bp86/6-31G* td=(triplets,nstates=1) scf=direct density --link1-- #Bp86/6-31G* td=(nstates=10) scf=direct guess=read geom=check --link1-- #Bp86/6-31G* td=(triplets,nstates=10) scf=direct guess=read geom=check 3) #Bp86/6-31G* td=(nstates=10) scf=direct #Bp86/6-31G* td=(triplets,nstates=10) scf=direct density The first one yields 10 states (5S and 5T), the others 20 states. The keyword density seems to have no influence on the results, since in every calc. the density of the lowest exc. state in the respective symmetry is used for the other states. I understand, that the numbers must differ, depending on the multiplicity nature of the density used throughout the calc. But which values are right, the ones with the density of equal multiplicity (calc. 2 and 3) or the ones with the density of the lowest state? Many thanks to all who answer. _________________________________Appendix: exc. energies in eV for calcs 1 to 3 ">" indicates differences 1) 2) 3) Triplet-B1U 3.1077 3.1077 3.1077 Triplet-B3G 3.9568 3.9568 3.9568 Triplet-AG 4.1612 4.1612 4.1612 Triplet-B2U 4.1769 4.1769 4.1769 Triplet-B3G 4.2101 4.2101 4.2101 Singlet-B3G 4.3609 4.3609 4.3609 Singlet-B1U 4.3788 >4.4864 >4.4864 Singlet-B2U 4.4864 >4.6409 >4.6409 Triplet-AG 4.5752 >4.7144 >4.7144 Singlet-B3G 4.6409 > -- >5.0010 + add. +add. states states -- Andreas Goeller --------------------------------------------------------------- Dr. Andreas Goeller Institut fuer Physikalische Chemie Friedrich-Schiller-Universitaet Lessingstr. 10 phone: +49(0)-3641-948352 D-07743 Jena fax: +49(0)-3641-948302 (secretary) Germany email: goeller@pc04.chemie.uni-jena.de http://www.uni-jena.de/chemie/photo/goeller/goeller.html --------------------------------------------------------------- Dr. Andreas Goeller ehemals Computer Chemie Centrum email: goeller@organik.uni-erlangen.de http://www.organik.uni-erlangen.de/clark/goeller/goeller.html ---------------------------------------------------------------