From st-amant@cgl.ucsf.EDU Mon Jun 21 16:05:27 1993 Date: Mon, 21 Jun 93 23:05:27 -0700 Message-Id: <9306220605.AA16443@socrates.ucsf.EDU> From: st-amant@cgl.ucsf.edu (Alain St-Amant) To: chemistry@ccl.net, pitman@SECS.UCSC.EDU Subject: Re: summary: transition states with DFT Fellow netters, The question of density functional methods and transition state optimization has recently been raised on this newsgroup. At the University of California at San Francisco, we are completing the final touches on a DF program we call DeFT that uses the LCGTO approach (the same as in DGauss and in another program I had developed previously called deMon). Transition state optimizations along any mode in internal coordinates are possible using Baker's algorithm, but since we don't yet have analytical second derivatives (we have analytic first derivatives implemented), the method is not as efficient as possible. We hope to put the program out into the public domain or at least available to everyone at a minimal cost in a few months in a manner similar to AMBER. The first release will be limited to all electron calculations (we may implement model core potentials eventually) and to basis sets containing only s, p, or d functions. The functionality will be limited to geometry optimizations, transition state optimizations, vibrational analyses by finite differentiation, and a whole slew of minor options such as dipoles, mullikens, ESP fitted charges, etc. etc. If anyone is interested, you can contact me now and I can get back in touch come October or November when the code is ready for distribution. Alain St-Amant Department of Pharmaceutical Chemistry University of California, San Francisco st-amant@cgl.ucsf.edu From h9290218@hkusub.hku.hk Tue Jun 22 22:26:58 1993 Date: Tue, 22 Jun 1993 14:26:58 +0800 (WST) From: h9290218@hkusub.hku.hk Subject: Monte Carlo simulation of hard sphere To: chemistry@ccl.net Message-Id: <9306220626.AA23666@hkusub.hku.hk> I have questions about the Radical distribution function of Monte Carlo simulation in binary hard sphere mixtures. Did anyone has experience in writing this sort of program and would you most kind send e-mail to me to solve my problem? e-mail: h9290218@hkusub.hku.hk From yverband@is1.bfu.vub.ac.be Tue Jun 22 09:41:07 1993 From: yverband@is1.bfu.vub.ac.be (Verbandt Yves) Message-Id: <9306221341.AA26103@is2e.vub.ac.be> Subject: diphenyl data To: chemistry@ccl.net Date: Tue, 22 Jun 93 15:41:07 MDT Dear netters, Can anyone help me getting some data about diphenyl? I am interested in the optical bandgap of this molecule, both in the solid (cristalline) and the liquidi phase. Can anyone indicate the twist angles between the two rings in both phases ? Of course any indication on where to find this data is welcome. Thanks in advance, Yours Sincerely, Yves Verbandt, Vrije Universiteit Brussel TONA-TW Pleinlaan 2, B-1050 Brussel BELGIUM tel. 32-2-641.34.54 fax. 32-2-641.34.50 email yverband@vub.ac.be From yverband@is1.bfu.vub.ac.be Tue Jun 22 09:43:23 1993 From: yverband@is1.bfu.vub.ac.be (Verbandt Yves) Message-Id: <9306221343.AA26215@is2e.vub.ac.be> Subject: alumina data To: chemistry@ccl.net Date: Tue, 22 Jun 93 15:43:23 MDT Dear networkers, Can anyone give me any data (or reference) on quantum-chemical calculations on the Al2O3 (alumina) molecule ? I am interested in the molecular bandgap and transition dipole moments. Yours Sincerely, Yves Verbandt Vrije Universiteit Brussel Applied Physic departement Pleinlaan 2 B-1050 Brussel BELGIUM tel. 32-2-641.34.54 fax. 32-2-641.34.50 email yverband@vub.ac.be From ALHINAI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Tue Jun 22 16:15:00 1993 Date: Tue, 22 Jun 1993 16:15 +0000 (GMT) From: ALHINAI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: Contracted basis sets To: CHEMISTRY@ccl.net Message-Id: <195F0A161D9F0002B6@EGFRCUVX> Hi netters , Could somebody help me find contracted basis sets for transition metal . I need them to be : 1) of double zeta quality . 2) having their diffuse d functions . 3) preferebly optimized for the 4s 3d**(n-1) or 3d**(n) configurations I would also appreciate any help in the contraction of the Wachter's basis set. Thanks Ashraf From fredvc@esvax.dnet.dupont.com Tue Jun 22 06:46:19 1993 Date: Tue, 22 Jun 93 10:46:19 -0400 Message-Id: <9306221446.AA11223@esds01.es.dupont.com> From: fredvc@esvax.dnet.dupont.com To: ,chem@chem Subject: RE. MOROKUMA ADDRESS The previous note placing Professor Morokuma at Emory University is correct. However, Emory University is located in Atlanta, Georgia, USA. ===================== ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ FREDERIC A. VAN-CATLEDGE Scientific Computing Division || Office: (302) 695-1187 or 529-2076 Central Research & Development Dept. || The DuPont Company || FAX: (302) 695-9658 P. O. Box 80320 || Wiilmington DE 19880-0320 || Internet: fredvc@esvax.dnet.dupont.com ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From lief@zeno.rice.edu Tue Jun 22 05:52:42 1993 From: Eugene Lief Message-Id: <9306221552.AA10567@zeno.rice.edu> Subject: finite element methods (fwd) To: CHEMISTRY@ccl.net Date: Tue, 22 Jun 93 10:52:42 CDT > I'm beginning to look at finite element methods for atomic hartree-fock > and density functional methods and was wondering if anyone else has an > interest in this. If so, I'd appreciate hearing from you! I'll see > about putting together a bibliography of favorite references and > various tips and tricks. > > Dave Heisterberg > Dear Dave: I have some experience in that stuff. Please, give me your address and we can discuss the problem without wasting the bandwidth. With best regards, : Eugene Lief : Phone (713)527-8750, ext. 3514, 2651. : : Rice University, Department of : E-mail LIEF@SPACSUN.RICE.EDU, : : Space Physics and Astronomy, : LIEF@ZENO.RICE.EDU . : : 6100 S.Main st., Houston, TX : Telex 556457, FAX (713) 285-5143. : : 77251-1892. : : From deal@hobbes.kzoo.edu Tue Jun 22 12:52:47 1993 From: deal@hobbes.kzoo.edu (Ralph M. Deal) Message-Id: <9306222052.AA29008@hobbes.kzoo.edu> Subject: finite element methods (fwd) To: CHEMISTRY@ccl.net Date: Tue, 22 Jun 93 16:52:47 EDT I for one would like to hear the discussion between Eugene Lief and Dave Heisterberg despite Lief's suggestion: > Dear Dave: > > I have some experience in that stuff. Please, give me your address and we can > discuss the problem without wasting the bandwidth. > Please DO use the bandwidth this way! Thanks, Ralph M. Deal Chemistry, Kalamazoo College, Kalamazoo, MI 49006 DEAL@KZOO.EDU From wipke@SECS.UCSC.EDU Tue Jun 22 07:01:45 1993 Date: Tue, 22 Jun 1993 14:01:45 PDT From: "W. Todd Wipke" To: chemistry@ccl.net Message-Id: <0096E68E.3AFCF800.2790@SECS.UCSC.EDU> Subject: Re: Animation Matthew Stahl asked about people using animation as teaching or research tool. Two years ago my research group and I developed MAGIC, "Mailable Animation Generator with Interpolation and Compression". MAGIC has been alpha and beta tested via volunteers on the net, and it is used here at UCSC as a standard part of our Organic chemistry courses. It runs on any PC from 8088 up to pentium, on MAC, VAX, and Unix under X-windows. MAGIC consists of several modules, HOCUS, POCUS, SMOKE, and MIRRORS. The animation sequences are machine-independent and emailable. My original intent was to enable publishing animation in papers in Tetrahedron Computer Methodology, but that avenue is now closed. We are about to release the final version, at which there will be an announcement on this list with details--until then, please don't ask. We have previously requested research trajectories of interesting conformational changes or reactions. MAGIC has a feature for giving full public credit to the source of the data and its mode of generation, so any data you provide us will be properly cited with whatever information you provide with the data. We wish to renew this request for computed sequences of coordinate sets. Nothing is to bizarre, let me know what you have (change "to" to "too" in line above). We are particularly interested in trajectories that relate to already or soon to be published papers for greater quality assurance. Single point calculations along a reaction path used to locate a TS are also acceptable. -Todd Wipke Molecular Engineering Laboratory UCSC wipke@chemistry.ucsc.edu From d3f012@pellucidar.pnl.gov Tue Jun 22 08:37:33 1993 Date: Tue, 22 Jun 93 15:37:33 -0700 From: d3f012@pellucidar.pnl.gov Subject: Software for PC's To: chemistry@ccl.net Message-Id: <9306222237.AA15206@pellucidar.pnl.gov> I would like to find out what experiences/opinions the OSC-net has had with 32-bit compilers for PC platforms (MS DOS, especially). I'm interested in running some QM code on 386/486 level machines and will need 32-bit flat addressing capability to run the code adequately. Any info on relative merits of the various compiler products and costs, etc will be welcome. Thanks Mark Thompson ************************************************************************** Mark A. Thompson Sr. Research Scientist email: d3f012@pnlg.pnl.gov Molecular Science Research Center FAX : 509-375-6631 Pacific Northwest Laboratory voice: 509-375-6734 PO Box 999, Mail Stop K1-90 Richland, WA. 99352 Argus available via anonymous ftp from pnlg.pnl.gov (130.20.64.11) (in the argus directory). Download the README file first. Disclaimer: The views expressed in this message are solely my own and do not represent Battelle Memorial Institute, Pacific Northwest Laboratory, or any of its clients. ************************************************************************** From radomski@mond1.ccrc.uga.edu Tue Jun 22 19:18:55 1993 Message-Id: <9306230318.AA14145@mond1.ccrc.uga.edu> To: chemistry@ccl.net Subject: Re: Software for PC's Date: Tue, 22 Jun 93 23:18:55 -0400 From: radomski@mond1.ccrc.uga.edu Mark, ANY info you might receive off line on 32-bit compilers for PC (and YES, plain old DOS especially) would be much appreciated. I was just going to post identical question to the list myself. I'm looking for both C and C++, and... (sigh) Fortran too, though not this gladly. Regards, jan radomski@mond1.ccrc.uga.edu