From owner-chemistry |-at-| ccl.net Thu Sep 26 17:12:03 1996 Received: from bedrock.ccl.net for owner-chemistry \\at// ccl.net by www.ccl.net (8.7.5/950822.1) id QAA09045; Thu, 26 Sep 1996 16:13:09 -0400 (EDT) Received: from copland.udel.edu for sbennett ":at:" wotan.duch.udel.edu by bedrock.ccl.net (8.7.6/950822.1) id QAA04848; Thu, 26 Sep 1996 16:13:03 -0400 (EDT) Received: from wotan.duch.udel.edu (wotan.duch.udel.edu [128.175.54.25]) by copland.udel.edu (8.7.6/8.7.3) with SMTP id QAA02598 for <-!at!-brahms.udel.edu:chemistry-!at!-ccl.net>; Thu, 26 Sep 1996 16:13:03 -0400 (EDT) Received: by wotan.duch.udel.edu (940816.SGI.8.6.9/930416.SGI) id PAA10600; Thu, 26 Sep 1996 15:46:33 -0400 Date: Thu, 26 Sep 1996 15:46:33 -0400 (EDT) From: Steve Bennett To: CCL Users Subject: Polarizability summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII In response to my recent post on determining polarizabilities, I'll summarize with the following. Thanks to all the respondents. The GAMESS program can calculate static linear polarizabilities and hyperpolarizabilities with the runtype=FFIELD, or you can use runtype=TDHF to get either static or time-dependent polarizabilities and hyperpolarizabilities. Or, when doing an analytic hessian calculation, set POLAR=.TRUE. in the $CPHF group and you will get the static linear polarizabilities. All these methods are available at the ab initio Hartree-Fock level, and I believe that FFIELD is also available with the semiempirical methods (AM1, PM3, MNDO). GAMESS can be obtained free of charge (including source code) from Mike Schmidt: mike&$at$&si.fi.ameslab.gov Hope this helps. Paul Dr Paul N. Day Commercial: (513) 255-6671, Ext 3106-- Visiting Scientist FAX: (513) 255-1128 Laser Hardened Materials Branch WL/MLPJ E-Mail: daypaul%!at!%biotech.ml.wpafb.af.mil Wright-Patterson AFB, OH 45433 (134.131.35.30) ----- See Miller (JACS *112*, 8533 (1990)) for such a method. We've implemented this in our ChemPlus QSAR Properties module, using additional parameters from Bondi (_J. Phys. Chem._ *68*, 441 (1964)) and Shannon and Prewitt (_Acta Cryst._ *B25*, 925 (1969)) to handle at least some organometallics. For example, I optimized ferrocene with ZINDO/1 in HyperChem and calculated its polarizability with ChemPlus as 14.50 A^3. Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin ^at^ hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info-: at :-hyper.com Support questions to: support[ AT ]hyper.com http://www.hyper.com/ ---- It sounds like you may be looking for a fast, approximate method. If, however, you are willing to include ab initio approaches, the commercial program PS-GVB put out by Schrodinger Inc. (http://www.psgvb.com) will compute linear and first nonlinear polarizabilities at the HF level very quickly. Not quickly compared to evaluating an empirical analytical function but quickly in comparison to the same level of theory found in other commercial codes. The program in general has been fine-tuned to handle the complications which arise from transition metal calculations as well (like in the initial guess of the wavefunction and range of effective core potentials available). You can also hand-pick a series of uniform zero-frequency fields to apply to the molecule of interest to do calculations of higher order polarizabilities via a finite field procedure. Dr. Bryan Marten-- Ciba Pharmaceuticals martebr2 -8 at 8- ussu.ciba.com ------ For ab-initio HONDO, by Michel Dupuis, IBM, Kingston is best. Also try Gaussian or GAMESS. Semi-empirical try ZINDo, Mike Zerner, Quantum Theory Project, Univ. of Florida. I am separately sending you my CNDO-EB-CHF + data and output. Good luck, John Dr. John Waite, e-mail: chem8.,at,.york.ac.uk or The National Hellenic Research Foundation, rosen-!at!-cyclades.nrcps.ariadne-t.gr Organic and Pharaceutical Institute, phone: ++30-1-7238958 (direct) Vas. Konstantinou 48, phone: ++30-1-7247913(secrtry. Mary) Athens 116-35, fax: ++30-1-7247913 Greece or NCRS "Democritos", phone: ++30-1-6513112-5 X219 c/o Dr. G.Kordas, e-mail john |-at-| john.nrcps.ariadne-t.gr Material Science Institute, Aghia Paraskevi, Attikis, Athens 153-10, Greece ------ DGauss is a commericial density functional program that can compute static optical polarizabilities. It is a part of the UniChem molecular modeling package that is offered by the Oxford Molecular Group. It will be able to predict polarizabilities for organometallics as well as organics, and, since it computes these using analytic 2nd derivatives, it will compute them relatively efficiently. If you'd interested, I can send additional information regarding UniChem & DGauss. Regards, Mark Mark S. Stave, Ph.D. Computational Scientist e-mail: mstave _-at-_)oxmol.com Oxford Molecular Group, Inc. office: (612) 894-2510 ----- Gaussian 94 can compute polarizabilities and hyperpolarizabilities at HF, DFT and traditional correlation levels. For the HF and DFT methods these are analytic, for MP2 and beyond they are a mixture of analytic and numerical. Douglas J. Fox Director of Technical Support help&$at$&gaussian.com