From owner-chemistry@ccl.net Wed Jul 12 10:38:38 1995 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.6.10/930601.1506) id KAA00912; Wed, 12 Jul 1995 10:24:25 -0400 Received: from zeus (zeus.cooper.edu) by magnum.cooper.edu with SMTP id AA02255 (5.65c/IDA-1.4.4 for ); Wed, 12 Jul 1995 10:26:30 -0400 Received: by zeus id AA02273 (5.67b/IDA-1.5); Wed, 12 Jul 1995 10:22:03 -0400 From: TOPPER ROBERT Message-Id: <199507121422.AA02273@zeus> Subject: mass spec prediction To: CHEMISTRY@ccl.net Date: Wed, 12 Jul 1995 10:22:03 -0400 (EDT) Cc: topper@cooper.edu X-Mailer: ELM [version 2.4 PL24alpha3] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1446 Hello all, I'm writing on behalf of a colleague who does quite a bit of mass spectroscopy. He would like to acquire a program which, given a molecular formula, can "predict" the mass spectrum. He'd prefer it if it ran on a Mac, but we also have MS/DOS/Windows and UNIX machines available. Does anyone have any recommendations? We are aware of the existence of MassSpec 3.0 (Trinity Software) for Macintosh, but would welcome any comments on the code's usability, usefulness, etc.. we have a very old version (1.0) of MassSpec, but it doesn't run under system 7 and it's pretty clunky under system 6. many thanks rqt ************************************************************************ Robert Q. Topper email: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 School of Engineering WWW: watch this space, coming soon! The Cooper Union FAX: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 USA or the N/R to 8th St/NYU ************************************************************************ The Cooper Union for the Advancement of Science and Art, established by Peter Cooper in 1859, is a private institution of higher learning where all students receive full-tuition scholarships. ************************************************************************ From owner-chemistry@ccl.net Fri Jul 7 10:07:02 1995 Received: from ohstpw.mps.ohio-state.edu for L330%SUEARN2.BITNET@mps.ohio-state.edu by www.ccl.net (8.6.10/930601.1506) id KAA26665; Fri, 7 Jul 1995 10:03:30 -0400 From: Received: from SUEARN2.BITNET (MAILER@SUEARN2) by MPS.OHIO-STATE.EDU (PMDF V5.0-3 #9122) id <01HSL2C54OBK9KM1SU@MPS.OHIO-STATE.EDU> for CHEMISTRY@ccl.net; Fri, 07 Jul 1995 10:03:27 -0400 (EDT) Date: Fri, 07 Jul 95 17:59 MSK Subject: G92/G94 and KAP To: CHEMISTRY@ccl.net Message-id: <01HSL2C58YN69KM1SU@MPS.OHIO-STATE.EDU> Content-transfer-encoding: 7BIT Dear CCLers ! We have in our institute few RISC workstations from different companies : SGI, DEC, Sun etc. How important in the sense of performance may be using of KAP preprocessor for translation of typical quantum chemical programs: G92/G94, GAMESS, MOPACK etc ? Dr. Nickolay Anikin, N.D. Zelinsky Institute of Organic Chemistry Moscow From owner-chemistry@ccl.net Wed Jul 12 10:24:27 1995 Received: from magnum.cooper.edu for topper@cooper.edu by www.ccl.net (8.6.10/930601.1506) id KAA00912; Wed, 12 Jul 1995 10:24:25 -0400 Received: from zeus (zeus.cooper.edu) by magnum.cooper.edu with SMTP id AA02255 (5.65c/IDA-1.4.4 for ); Wed, 12 Jul 1995 10:26:30 -0400 Received: by zeus id AA02273 (5.67b/IDA-1.5); Wed, 12 Jul 1995 10:22:03 -0400 From: TOPPER ROBERT Message-Id: <199507121422.AA02273@zeus> Subject: mass spec prediction To: CHEMISTRY@ccl.net Date: Wed, 12 Jul 1995 10:22:03 -0400 (EDT) Cc: topper@cooper.edu Hello all, I'm writing on behalf of a colleague who does quite a bit of mass spectroscopy. He would like to acquire a program which, given a molecular formula, can "predict" the mass spectrum. He'd prefer it if it ran on a Mac, but we also have MS/DOS/Windows and UNIX machines available. Does anyone have any recommendations? We are aware of the existence of MassSpec 3.0 (Trinity Software) for Macintosh, but would welcome any comments on the code's usability, usefulness, etc.. we have a very old version (1.0) of MassSpec, but it doesn't run under system 7 and it's pretty clunky under system 6. many thanks rqt ************************************************************************ Robert Q. Topper email: topper@cooper.edu Department of Chemistry phone: (212) 353-4378 School of Engineering WWW: watch this space, coming soon! The Cooper Union FAX: (212) 353-4341 51 Astor Place subway: take the 6 to Astor Place New York, NY 10003 USA or the N/R to 8th St/NYU ************************************************************************ The Cooper Union for the Advancement of Science and Art, established by Peter Cooper in 1859, is a private institution of higher learning where all students receive full-tuition scholarships. ************************************************************************ From owner-chemistry@ccl.net Wed Jul 12 12:53:38 1995 Received: from chem.wisc.edu for DAN@chem.wisc.edu by www.ccl.net (8.6.10/930601.1506) id MAA03945; Wed, 12 Jul 1995 12:42:35 -0400 From: Received: from VMSmail by chem.wisc.edu; Wed, 12 Jul 95 11:42 CST Message-Id: <25071211423607@chem.wisc.edu> Date: Wed, 12 Jul 95 11:42 CST Subject: 3-21g* basis set in g92 calcs To: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" Dear netters, In using a 3-21G* basis for geometry optimization of the h4sio4 molecule (as an example), d-orbitals are added to the Si as polarization functions but are not added to the oxygens. A reviewer of a recent manuscript claimed this was an "unbalanced basis set". I would contend that adding d- orbitals to the Si creates a more balanced basis set. Please set me straight on this matter. Also, while scanning the g92 basis file directory, I did not observe any 321S.GBS data file (in contrast there are 6311.GBS, 6311S.GBS, and 6311SS.GBS data files). From what file are the Si d-orbital values obtained from when using the 3-21G* level? Thanks, Dan Sykes Department of Chemistry University of Wisconsin-Madison Madison, Wisconsin 53706 phone (608) 262-6891 Fax (608) 262-0381 email dan@chem.wisc.edu From owner-chemistry@ccl.net Wed Jul 12 18:53:44 1995 Received: from fair1 for lsteffen@fair1.fairfield.edu by www.ccl.net (8.6.10/930601.1506) id SAA12761; Wed, 12 Jul 1995 18:48:49 -0400 Received: from 192.160.243.52 by fair1.fairfield.edu (PMDF V4.3-7 #10178) id <01HSSK52QV688WZO5N@fair1.fairfield.edu>; Wed, 12 Jul 1995 18:48:42 EST Date: Wed, 12 Jul 1995 18:51:12 +0000 From: "L. Kraig Steffen" Subject: (no subject) To: chemistry@ccl.net Message-id: <01HSSK52T9Z68WZO5N@fair1.fairfield.edu> Organization: Fairfield University X-Envelope-to: chemistry@ccl.net MIME-version: 1.0 X-Mailer: Mozilla 1.1N (Macintosh; I; 68K) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-URL: http://fox.pomona.claremont.edu/chem/compchem/contact.html Help! Although I know this topic has been touched on before on the CCL I cannot seem to find what I really need... Is there a molecular viewing program available for the Mac which will read gaussian (g9x) *.out files directly and properly interpret the z-matrix? Mac Babel allows me to write a g94 z-matrix (or something close enough that I can fix it up quickly), Chem 3D, CAChe, etc let me read and write cartesian coord files, MOPAC z-matrix etc. but I can't seem to find a simple Mac program for reading g9x *.out files directly. Please respond directly to me at: L. Kraig Steffen Fairfield Univerisity Fairifield CT. 06430 lsteffen@fair1.fairfield.edu From owner-chemistry@ccl.net Wed Jul 12 21:39:33 1995 Received: from ucsub.colorado.edu for garciae@ucsub.colorado.edu by www.ccl.net (8.6.10/930601.1506) id VAA14875; Wed, 12 Jul 1995 21:36:07 -0400 Received: (from garciae@localhost) by ucsub.colorado.edu (8.6.12/8.6.12/CNS-3.6) id TAA07077; Wed, 12 Jul 1995 19:36:05 -0600 Date: Wed, 12 Jul 1995 19:36:05 -0600 (MDT) From: Garcia Edgardo To: chemistry@ccl.net Subject: CCL: MOPAC7 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi netters, o I got a version of MOPAC7.big for DOS and it seems to be running but when I ask for the POLAR keyword the run stops and no POLAR results are printed. Are the known bugs in POLAR corrected in this version ? The keyword used is the same as in previous MOPAC6 runs : AM1 DIPOLE POLAR Any hints ? o Another thing is, in the MOPAC6 DOS version the POLAR results with and without the C.I.=4 keyword are very different, in most cases (with CI) the results from E4 and DIPOLE calculations are coffusing. Is ther any bug in POLAR/MOPAC6 DOS when using CI ? Thanks, Edgardo