From richard@TC.Cornell.EDU Mon Dec 7 06:22:43 1992 Date: Mon, 7 Dec 1992 11:22:43 -0500 From: Richard Gillilan Message-Id: <199212071622.AA05506@theory.TC.Cornell.EDU> To: chemistry@ccl.net Subject: Molecular modeling with data flow programs Is there anyone else out there using data-flow type programs for molecular modeling? IBM Visualization Data Explorer SGI explorer AVS How do you like them? What are their strengths and weaknesses? ------------------------------------------------------------------- stereo pair stereo pair Richard E. Gillilan H H H H Visualization Specialist \ | | \ Cornell Theory Center H--C---C--H H---C---C---H richard@tc.cornell.edu / | | / (607) 254-8757 H H H H ------------------------------------------------------------------- From mes@ATLAS.CHEMISTRY.UAKRON.EDU Mon Dec 7 07:29:16 1992 Date: Mon, 7 Dec 92 12:29:16 EST From: mes@atlas.chemistry.uakron.edu (mary ellen scott) To: chemistry@ccl.net Subject: Young Scientist Network Message-Id: From: jkl@ccl.net (Jan Labanowski) Date: Mon, 7 Dec 1992 10:37:02 -0500 To: mes@atlas.chemistry.uakron.edu Subject: Re: YSN Cc: jkl@ccl.net > Have you heard about YSN? > Would it be appropriate to send this over the network? I think, this is an interesting service for many of the chemistry@ccl.net subscribers. It is not computational chemistry, but is interesting, so I think you can go ahead and post it. Jan jkl@ccl.net --------------------- your original digest of YSN ------- From: ysn-adm@zoyd.ee.washington.edu (Young Scientists' Network) Reply-To: ysn-request@zoyd.ee.washington.edu Subject: information about YSN The Young Scientists' Network Digest 4 Dec 1992 Number 1121 A news digest for discussion of issues involving the employment of scientists, especially those just beginning their careers To send a message to entire distribution: ysn @ zoyd.ee.washington.edu To [un]subscribe or misc admin questions: ysn-request @ zoyd.ee.washington.edu for back issues of YSN: anonymous ftp to lupulus.ssc.gov, cd /ysn for automatic information (including how to change your subscription) try mail -s "help" ysn-request@zoyd.ee.washington.edu -------------------------------------------------------- Mary Ellen From JFO555F@SMSVMA.bitnet Mon Dec 7 06:56:06 1992 Message-Id: <199212071902.AA14838@oscsunb.ccl.net> Date: Mon, 07 Dec 92 12:56:06 CST From: Jim O'Brien Subject: Carbonyl Insertions To: CHEMISTRY@ccl.net Could anyone direct me to results, computational or experimental, pertaining to the relative rates of CO insertion for bridging compared with terminal carbonyls. Thank you. Jim O'Brien Southwest Missouri State From tristan@Kodak.COM Mon Dec 7 09:48:14 1992 Date: Mon, 7 Dec 92 14:48:14 EST From: tristan@Kodak.COM (James Nonnemacher) Message-Id: <9212071948.AA03633@icts01.Kodak.COM> To: chemistry@ccl.net Subject: Chapman & Hall Dict. Does anyone know how to contact the British publisher Chapman & Hall -- they have 2D chemical databases that we are interested in. From EWING@JCVAXA.JCU.EDU Mon Dec 7 10:39:00 1992 Date: Mon, 7 Dec 1992 15:39 EST From: "DAVID W. EWING (216) 397-4742" Subject: Interpreting Dipole Moment from a MNDO calculation To: chemistry@ccl.net Message-Id: <01GS1FJ8454W90MV6J@jcvaxa> I would like to calculate dipole moments using MNDO, so I began by looking at some small molecules to see what I could see, using MNDO that comes with Gaussian 92. For HCl, MNDO gives 0.581 D (HF/DZP is 1.46, exp. is 1.08) and for H2O, MNDO gives 0.701 D (HF/DZP is 2.26, exp. is 1.85). Am I reading the MNDO output wrong? Thanks! Dave Ewing John Carroll University ewing@jcvaxa.jcu.edu From d3f012@gator.pnl.gov Mon Dec 7 08:14:04 1992 Date: Mon, 7 Dec 92 16:14:04 PST From: d3f012@gator.pnl.gov Subject: Re: Interpreting Dipole Moment from a MNDO calculation To: chemistry@ccl.net, EWING@JCVAXA.JCU.EDU Message-Id: <9212080014.AA11580@gator.pnl.gov> > I would like to calculate dipole moments using MNDO, so I began by looking > at some small molecules to see what I could see, using MNDO that comes with > Gaussian 92. For HCl, MNDO gives 0.581 D (HF/DZP is 1.46, exp. is 1.08) > and for H2O, MNDO gives 0.701 D (HF/DZP is 2.26, exp. is 1.85). Am I > reading the MNDO output wrong? > > Thanks! > > > Dave Ewing > John Carroll University > ewing@jcvaxa.jcu.edu perhaps dipole moments in G92 are in atomic units. 0.701 * 2.5418 = 1.78 D which is about right for an MNDO dipole moment. Mark T. ************************************************************************** Mark A. Thompson 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 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. **************************************************************************