From Mike.Turpin@unilever.com Thu Aug 22 04:19:10 1996 Received: from gatekeeper.homecare.com for Mike.Turpin@unilever.com by www.ccl.net (8.7.5/950822.1) id EAA02971; Thu, 22 Aug 1996 04:17:12 -0400 (EDT) Received: from x500mhub.lo.u1388.unilever.com by gatekeeper.homecare.com (5.65v3.2/1.1.8.2/24Jan95-0439PM) id AA05249; Thu, 22 Aug 1996 09:16:42 +0100 X400-Received: by /c=GB/admd=telemail/prmd=Unilever/; Relayed; 22 Aug 1996 09:16:29 +0100 X400-Received: by mta MTAandromeda in /c=GB/admd=telemail/prmd=Unilever/; Relayed; 22 Aug 1996 09:16:29 +0100 X400-Mts-Identifier: [/c=GB/admd=telemail/prmd=Unilever/; 03CD5321C175D192-MTAandromeda] Content-Identifier: 03CD5321C175D192 Content-Return: Allowed X400-Content-Type: P2-1988 ( 22 ) Conversion: Allowed Original-Encoded-Information-Types: IA5-Text Priority: urgent Disclose-Recipients: Prohibited Alternate-Recipient: Allowed X400-Originator: Mike.Turpin@unilever.com X400-Recipients: non-disclosure; Message-Id: <03CD5321C175D192*/c=gb/admd=telemail/prmd=unilever/o=unilever/ou=andromeda/ou=ccmail/s=Turpin/g=Mike/@MHS> Date: 22 Aug 1996 09:16:29 +0100 From: "Mike Turpin" To: "CHEMISTRY@www.ccl.net" (Return requested) Subject: Your message about your email address Mime-Version: 1.0 Content-Type: multipart/mixed; boundary="PART.BOUNDARY.x500test.3cd6.321c175e.0001" --PART.BOUNDARY.x500test.3cd6.321c175e.0001 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline ---------------------------- Forwarded with Changes --------------------------- From: root@bohr.pnl.gov at INTERNET Date: 8/21/96 1:57AM To: Mike Turpin at 1889PS18 *cc: /s=root/ou1=gatekeeper/o=Unilever/prmd=unilever/admd=telemail/c=GB/ at Globdir Subject: Your message about your email address ------------------------------------------------------------------------------- --PART.BOUNDARY.x500test.3cd6.321c175e.0001 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Dear Jan, Thanks for updating the CCL list address for me. it's a most useful service - keep up the good work. Also could you please check whether any of the problems associated with the attachment might in any way be associated with my posting to you. many thnaks Mike Turpin ______________________________ Forward Header __________________________________ Subject: Your message about your email address Author: root@bohr.pnl.gov at INTERNET Date: 21/08/96 01:57 Mr. Turpin, Hundreds of copies of your message have been received by one of my users, Steve Mielke (sl_mielke@pnl.gov). It's filling up my mail spool! Please take whatever action is needed to stop the onslaught. TIA, --PART.BOUNDARY.x500test.3cd6.321c175e.0001-- From fredrik@donau.kemi.uu.se Thu Aug 22 04:50:39 1996 Received: from akka.kemi.uu.se for fredrik@donau.kemi.uu.se by www.ccl.net (8.7.5/950822.1) id DAA02914; Thu, 22 Aug 1996 03:44:05 -0400 (EDT) Received: from donau.kemi.uu.se by akka.kemi.uu.se with SMTP id AA19635 (5.67a8/IDA-1.5 for ); Thu, 22 Aug 1996 09:27:44 +0200 Received: by donau.kemi.uu.se; (5.65/1.1.8.2/06Jul95-0509PM) id AA18243; Thu, 22 Aug 1996 09:44:33 +0200 Date: Thu, 22 Aug 1996 09:44:33 +0200 From: Fredrik B|kman Message-Id: <9608220744.AA18243@donau.kemi.uu.se> To: chemistry@www.ccl.net Subject: Transition metals / semiempirical parametrizations Dear CCL fellows, A week ago I posted a question on semiempirical parametrizations for transition metal atoms. I want to thank those of you who answered, and yes, here is a short summary. - These methods were suggested/mentioned MNDO/d (Spartan, Wavefunction) PM3(tm) (Spartan, Wavefunction) SAM1 (Ampac, Semichem) Zindo/1 & Zindo/S (Hyperchem, HyperCube Inc) INDO/1 (CAChe, Oxford Molecular Ltd) MNDO96 (of the Thiel group, and in UniChem, Oxford Molecular) and, as another possibilty, to use DFT methods. - Some news will be announced (probably on several methods) at the ACS meeting in Orlando (end August). - Some suggested publications: Liljfors, et. al., J. Comp. Chem., 17(4), 429-49 (1996). W. Thiel & A. Voityuk, J. Phys. Chem., 100, 616-26 (1996). and for Zindo: Theor.Chim.Acta 32, 111 (1973)/Theor.Chim.Acta 42, 223 (1976) Theor.Chim.Acta 53, 21 (1979)/J.Am.Chem.Soc. 102, 589 (1980) Inorg.Chem. 25, 2728 (1986)/Int.J.Quantum.Chem. 39, 31 (1991) The more detailed critizism of some programs, I don't want to include here, but thanks. Thus, there indeed is not much published on the latest semiempirical methods for transition metals. But hopefully more documentation will appear during the autumn. Thanks, Fredrik Bokman Dept of Organic Chemistry email: Fredrik.Bokman@kemi.uu.se Uppsala University phone: +46/18/183794 P.O. Box 531 fax: +46/18/508542 S-75121 Uppsala Sweden From D.van.der.Spoel@chem.rug.nl Thu Aug 22 06:19:09 1996 Received: from mailhost.rug.nl for D.van.der.Spoel@chem.rug.nl by www.ccl.net (8.7.5/950822.1) id FAA03318; Thu, 22 Aug 1996 05:50:37 -0400 (EDT) Received: from rugch4.chem.rug.nl by mailhost.rug.nl with SMTP (PP); Thu, 22 Aug 1996 11:48:50 +0200 Received: from rugmd0.chem.rug.nl by rugch4.chem.rug.nl (LAA12940); Thu, 22 Aug 1996 11:48:37 +0200 Received: from rugmd17.chem.rug.nl by rugmd0.chem.rug.nl (5.x/SMI-SVR4) id AA21751; Thu, 22 Aug 1996 11:48:35 +0200 Received: by rugmd17.chem.rug.nl (5.x/SMI-SVR4) id AA02910; Thu, 22 Aug 1996 11:48:39 +0200 From: D.van.der.Spoel@chem.rug.nl (David van der Spoel) Message-Id: <9608220948.AA02910@rugmd17.chem.rug.nl> Subject: GROMACS 1.3 To: chemistry@www.ccl.net Date: Thu, 22 Aug 1996 11:48:38 +0200 (MET DST) Reply-To: D.van.der.Spoel@chem.rug.nl X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit *** Announcing GROMACS 1.3 *** A new version of the GROMACS molecular dynamics code and analysis tools is available from our website: http://rugmd0.chem.rug.nl/~gmx *** F E A T U R E S *** ---> The GROMACS code runs your simulations *blazingly fast* on all UNIX platforms. The code is especially well-tuned for pipelined architectures, such as MIPS R8000, HP:PA-RISC, Intel i860 etc. ---> Runs on parallel computers using either the MPI or PVM libraries. ---> Easy generation of topology etc. from pdb files ---> Conversion of GROMOS87 files ---> NMR Refinement using NOE restraints with time averaging and ensemble averaging ---> Many analysis tools, including trajectory viewer ---> 200 page User Manual available in PostScript ---> Special compressed trajectory format to reduce disk usage. This file format is supported by the WhatIF software. ---> * FREE * for academic institutions. Commercial license may be requested for a fee. David van der Spoel --------------------------------------------------------- EMAIL: spoel@chem.rug.nl WWW: http://rugmd0.chem.rug.nl/~spoel PHONE: 31-50-3634327 FAX: 31-50-3634800 MAIL: Nijenborgh 4, 9747 AG Groningen, The Netherlands. --------------------------------------------------------- From owner-chemistry@ccl.net Thu Aug 22 06:44:58 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id GAA03363; Thu, 22 Aug 1996 06:12:54 -0400 (EDT) Received: from uscmail.usc.es for famava@usc.es by bedrock.ccl.net (8.7.5/950822.1) id GAA18638; Thu, 22 Aug 1996 06:12:49 -0400 (EDT) Received: by uscmail.usc.es (5.67b/1.34) id AA29956; Thu, 22 Aug 1996 12:16:06 +0200 Date: Thu, 22 Aug 1996 12:16:05 +0200 (MET DST) From: Xose Manuel Valladares Pernas To: chemistry@ccl.net Subject: Restartig Gaussian again Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello. Two weeks ago I posted a question about resarting jobs in Gaussian. I received a lot of answers (thank you very much to the people who wrote) but I was not able yet to fix the problem. Some people said that the problem could be in the localization of the chk file but it was not true because I wrote all the path and the problem persists. I think (like Edward Grice and Sang Joo Lee proposed) that the error is in the #997 subfile which contains the common block /MOL, but I don't know what to do. I have submited all the files of the process to see if someone could give me a final solution: The first input file is %chk=/home/usc/fa/jvp/gaussian/co3.chk %RWF=/home/usc/fa/jvp/gaussian/cob.rwf #BP86 / LANL2DZ SCF(DIIS) OPT Trimero de Cobalto 0 8 Co Co 1 1.5 Co 2 1.5 1 60. And the final part of the output was Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00d-04 Density has only Abelian symmetry. Restarting both DIIS and incremental Fock formation. >>>>>>>>>> Convergence criterion not met. SCF Done: E(UB-P86) = -434.470843302 A.U. after 65 cycles Convg = 0.2682d-01 -V/T = 2.5922 S**2 = 15.7598 Annihilation of the first spin contaminant: S**2 before annihilation 15.7598, after 15.7500 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/g94/l502.exe. Job cpu time: 0 days 0 hours 8 minutes 26.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Then I sent the restarting file: %chk=/home/usc/fa/jvp/gaussian/co3.chk %RWF=/home/usc/fa/jvp/gaussian/cob.rwf #BP86 / LANL2DZ SCF(DIIS) OPT(restart) and the output was GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Restoring state from the checkpoint file "/home/usc/fa/jvp/gaussian/co3.chk,-1" . FILEIO OPERATION ON NON-EXISTANT FILE. FILEIO: IOPER= 2 IFILNO(1)= -997 LEN= 4504 IPOS= 0 Q= 5887232 dumping /fiocom/, unit = 1 nfiles = 17 sizext = 524288 winblk = 512 defal = t lstwrd = 1244160 number 0 0 0 0 0 503 508 base 9216 14336 7680 2560 37376 19456 8192 end 11776 17408 8192 7168 1244160 27856 8207 end1 11776 17408 8192 7168 1244160 28160 8704 I made a chkchk of the chekpoint file: Checkpoint file co3.chk: No title or route information found. SCF restart data present. Thank you again to the people who writes and sorry if the message is too large. Manuel From owner-chemistry@ccl.net Thu Aug 22 07:19:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id HAA03563; Thu, 22 Aug 1996 07:09:10 -0400 (EDT) Received: from silver.chemie.fu-berlin.de for ina@chemie.fu-berlin.de by bedrock.ccl.net (8.7.5/950822.1) id HAA18748; Thu, 22 Aug 1996 07:09:08 -0400 (EDT) Received: by silver.chemie.fu-berlin.de (1.39.111.2/16.2) id AA298562096; Thu, 22 Aug 1996 13:08:16 +0200 Date: Thu, 22 Aug 1996 13:08:16 +0200 (METDST) From: Ina Hahndorf To: chemistry@ccl.net Subject: c6f5cn abinitio calculation Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hello, I would like to know if there are some results about ab initio calculations of c6f5cn (perfluorinated benzonitrile) done with basis sets including diffuse functions. I tried it with gaussian 92, but until know I wasn't succesfull to get the geometrie optimized. thanks a lot Ina ina@chemie.fu-berlin.de From owner-chemistry@ccl.net Thu Aug 22 10:19:12 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id JAA04119; Thu, 22 Aug 1996 09:40:53 -0400 (EDT) Received: from zeus.uncor.edu for jose@zeus.uncor.edu by bedrock.ccl.net (8.7.5/950822.1) id JAA20343; Thu, 22 Aug 1996 09:40:49 -0400 (EDT) Received: by zeus.uncor.edu; id AA02487; Thu, 22 Aug 1996 10:46:39 -0300 Sender: jose@zeus.uncor.edu Message-Id: <321C64BF.2781@zeus.uncor.edu> Date: Thu, 22 Aug 1996 10:46:39 -0300 From: "Jose Santiago Duca (h)" Organization: INFIQC - Dpto Qca Organica - Facultad de Ciencias Quimicas - Universidad Nacional de Cordoba X-Mailer: Mozilla 2.0 (X11; I; OSF1 V3.0 alpha) Mime-Version: 1.0 To: chemistry@ccl.net Cc: jose@zeus.uncor.edu Subject: Semiempirical and Solvent Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL friends, We are just beginning to include solvent simulation in our semiempirical calculation, so I have a couple of questions: a. Is there exist some model which allow to simulate solvents different than water and/or alkanes? (I mean DMF, DMSO, NH3, etc) b. I only know AMSOL. Is there some other program available which include solvent effects (I guess so) for Alpha DEC or HP-UX stations? And what about their relative performances or capabilities? (sorry, I know THIS was the THIRD question!!) Comments and references are welcome Thanks a priori Jose -- Dr. Jose Santiago Duca (h) jose@zeus.uncor.edu http://zeus.uncor.edu/jsd/jsd.htm From chd00@cc.keele.ac.uk Thu Aug 22 12:19:14 1996 Received: from gabriel.keele.ac.uk for chd00@cc.keele.ac.uk by www.ccl.net (8.7.5/950822.1) id LAA04542; Thu, 22 Aug 1996 11:32:39 -0400 (EDT) Received: from potter.cc.keele.ac.uk by gabriel.keele.ac.uk with SMTP (PP); Thu, 22 Aug 1996 16:32:32 +0100 From: "Ratty" Message-Id: <25775.199608221532@potter.cc.keele.ac.uk> Subject: Spartan To: chemistry@www.ccl.net (chemmail) Date: Thu, 22 Aug 1996 16:32:27 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Someone at our chemistry depatment is intrested in using MacSpartan. Does anyone know what it's capabities are, and can it model spectra of any sort... Cheers Ratty From chd00@cc.keele.ac.uk Thu Aug 22 12:34:45 1996 Received: from gabriel.keele.ac.uk for chd00@cc.keele.ac.uk by www.ccl.net (8.7.5/950822.1) id MAA04658; Thu, 22 Aug 1996 12:01:19 -0400 (EDT) Received: from potter.cc.keele.ac.uk by gabriel.keele.ac.uk with SMTP (PP); Thu, 22 Aug 1996 17:00:58 +0100 From: "Ratty" Message-Id: <29475.199608221600@potter.cc.keele.ac.uk> Subject: MOPAC and excited states To: chemistry@www.ccl.net (chemmail) Date: Thu, 22 Aug 1996 17:00:54 +0100 (BST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Exactly how can you get mopac to model excited states, i.e. is it possible to define the occupation and spin of the electrons in the HOMO and LUMO (or LUMO+N) for a molecule. Cheers Ratty From Patrick.Bultinck@rug.ac.be Thu Aug 22 12:48:41 1996 Received: from mserv.rug.ac.be for Patrick.Bultinck@rug.ac.be by www.ccl.net (8.7.5/950822.1) id MAA04671; Thu, 22 Aug 1996 12:06:28 -0400 (EDT) Received: from hartree1.rug.ac.be by mserv.rug.ac.be with SMTP id AA00349 (5.67b/IDA-1.5 for ); Thu, 22 Aug 1996 18:06:24 +0200 Date: Thu, 22 Aug 1996 18:02:50 +0200 (DFT) From: Patrick Bultinck To: CCL Subject: Including unpaired electrons in ECP Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Netters, I have just come across some effective core potentials (ECP's or pseudopotenials) which include unpaired d electrons of transition metals in the core, thereby allowing use of RHF. This looks a bit strange to me, and I would like to know your opinion on the matter. Thanks; Patrick P.S. I will post a summary if interest is large enough. ***************************************************************************** Patrick Bultinck Macrocycles Quantum Chemical Ph. D. Student Calculations Dept. Inorganic & Physical Chemistry University of Ghent Tel. Int'l code/32/9/264.44.44 Krijgslaan 281 (S-3) Fax. Int'l code/32/9/264.49.83 9000 Gent E-mail : Patrick.Bultinck@rug.ac.be Belgium http://allserv.rug.ac.be/~pbultink/ ***************************************************************************** From huang@nissan.wavefun.com Thu Aug 22 13:03:48 1996 Received: from volvo.wavefun.com for huang@nissan.wavefun.com by www.ccl.net (8.7.5/950822.1) id LAA04617; Thu, 22 Aug 1996 11:48:57 -0400 (EDT) Received: by volvo.wavefun.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA04269; Thu, 22 Aug 96 08:49:05 -0700 Received: from nissan.wavefun.com(198.147.95.2) by volvo.wavefun.com via smap (V1.3) id sma004267; Thu Aug 22 08:48:37 1996 Received: by nissan.wavefun.com (931110.SGI/940406.SGI.AUTO) for @volvo.wavefun.com:CHEMISTRY@www.ccl.net id AA00423; Thu, 22 Aug 96 08:45:31 -0700 From: "Wayne Huang" Message-Id: <9608220845.ZM421@nissan.wavefun.com> Date: Thu, 22 Aug 1996 08:45:22 -0700 Reply-To: huang@wavefun.com X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: sparlist@nissan.wavefun.com, CHEMISTRY@www.ccl.net Subject: ACS Orlando - Molecular Modeling in Undergraduate Chemistry Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, folks: For those educators who are going to ACS next week, Wavefunction is offering 3-hour workshop on "Molecular Modeling in Undergraduate Chemistry". Here it goes: Molecular Modeling in Undergraduate Chemistry ============================================= By Warren Hehre o Introduction of basic concepts and theories of molecular modeling o Real-time graphics and animation of illustrated examples o Plenty of ideas for lecture and laboratory materials Complimentary: o Copy of workshop lecture notes (100 pages) o Short Version of "A Laboratory Book of Computational Organic Chemistry" by Warren Hehre, Alan Shusterman and Wayne Huang, 1996. (The full version will consist of ~80 experiments and 15 essays and will be available from Wavefunction in October, 1996) When: Wednesday, August 28, 1996, 1:30 - 4:30 pm Where: ACS National Expo, Room 221E Due to limited enrollment and supplies, reserve this free workshop at Wavefunction Booth #624. Have a good one! --Wayne -- +---------------------------------------------------------------+ | Wayne Huang, Ph.D. | 18401 Von Karman, Suite 370 | | Computational Chemist | Irvine, California 92715 | | Wavefunction, Inc. | 714-955-2120 <> 955-2118(fax)| | huang@wavefun.com | Web: http://www.wavefun.com | +---------------------------------------------------------------+ From tp@elptrs7.rug.ac.be Thu Aug 22 13:19:16 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.7.5/950822.1) id MAA04743; Thu, 22 Aug 1996 12:25:14 -0400 (EDT) Received: by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA21020; Thu, 22 Aug 1996 18:26:38 +0200 Date: Thu, 22 Aug 1996 18:26:38 +0200 (DFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: Group point in GAMESS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, Please let me ask a simple question on running GAMESS. Is the FINAL ENERGY obtained by OPTIMIZE run in GAMESS can be influenced by the name of molecular point group specified in the first line of $DATA ? More clearly, if I input wrong name of molecular point group in $DATA for OPTIMIZE run, will it give an incorrect answer?? Many thanks to all the responses. Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From nash@chem.wisc.edu Thu Aug 22 16:19:28 1996 Received: from audumla.students.wisc.edu for nash@chem.wisc.edu by www.ccl.net (8.7.5/950822.1) id QAA06246; Thu, 22 Aug 1996 16:16:31 -0400 (EDT) Received: from [144.92.91.209] by audumla.students.wisc.edu; id PAA09531; 8.6.9W/42; Thu, 22 Aug 1996 15:16:30 -0500 X-Sender: jrnash@students.wisc.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 22 Aug 1996 15:16:28 -0500 To: CHEMISTRY@www.ccl.net From: "John R. Nash" Subject: Molecular Volumes I have a need to compute the molecular volumes (Vm) of a series of organometallic complexes. I have found a useful series of papers by D.M.P. Mingos on the subject, one of which mentions: "A computer program which calculates these quantities is available. It is written in C and runs on Apple Macintosh computers." (J.Chem.Soc. Dalton Trans. 1993, 423.) Unfortunately, there is no reference to the whereabouts or name of this program. I have looked in the CCL software library as well as some other chemistry FTP sites with no luck as of yet. Does someone out there have this program or a location where I might find it? Thanks in advance. -john nash UW-Madison -==-John R. Nash-==-Dept of Chemistry, UW-Madison-==-nash@chem.wisc.edu-==-