From lutz@ricx.royal-institution.ac.uk Tue Apr 25 07:48:09 1995 Received: from sun2.nsfnet-relay.ac.uk for lutz@ricx.royal-institution.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA25569; Tue, 25 Apr 1995 07:47:38 -0400 Via: uk.ac.royal-institution.ricx; Tue, 25 Apr 1995 11:41:25 +0100 From: Lutz Ackermann Date: Tue, 25 Apr 95 11:36:43 +0100 Message-Id: <16033.9504251036@ricx.ri.ac.uk> To: chemistry@ccl.net Subject: CADPAC MO-visualization? Hello Netters, I am using the CADPAC program and I want to accelerate the analysis of electronic structure a bit. Does anyone know, if there are (quick and dirty, eazy to use) programs around, that will allow me to generate a) IRREP assignment for each MO b) conture plots for each MO >from an *.out file? Thank's a lot! L. Ackermann <^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^> < Dr. Lutz Ackermann > < Davy-Faraday Research Laboratory > < The Royal Institution of Great Britain > < 21 Albemarle Street > < London W1X 4BS > < UK > < > < phone: +44-171-409 2992 ext 424 > < FAX: +44-171-629 3569 > < e-mail: lutz@ricx.ri.ac.uk > vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv From theochem@ctc.com Tue Apr 25 09:03:15 1995 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.10/930601.1506) id IAA26546; Tue, 25 Apr 1995 08:55:40 -0400 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA04343; Tue, 25 Apr 1995 08:55:40 -0400 Received: by pauling.ctc.com (931110.SGI/930416.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA28603; Tue, 25 Apr 95 09:52:07 -0400 From: theochem@ctc.com (Douglas Smith) Message-Id: <9504251352.AA28603@pauling.ctc.com> Subject: looking for Network Toolbox To: chemistry@ccl.net (Computational Chemistry List) Date: Tue, 25 Apr 1995 09:52:05 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 627 A while back someoneposted about software called Chemical Reaction Network Toolbox. I cannot locate the message nor does my search through the archives seem to locate it. Can someone resend it to me? Thanks in advance. Doug -- Douglas A. Smith Principal Technical Staff/Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. I would rather be and optimist and wrong than a pessimist and right. From kcross@cas.org Tue Apr 25 09:48:22 1995 Received: from srv01s4.cas.org for kcross@cas.org by www.ccl.net (8.6.10/930601.1506) id JAA27215; Tue, 25 Apr 1995 09:35:54 -0400 Date: Tue, 25 Apr 95 09:35:14 EDT From: kcross@cas.org (Kevin P. Cross Ext. 3192) Message-Id: <9504250935.AA23516@cas.org> Subject: Re: CCL:The Winner (thus far) In-Reply-To: Your message of Mon, 24 Apr 1995 19:56:01 -0400 (EDT) To: "J. Eric Slone" Cc: chemistry@ccl.net Eric, You may want to take a look at the following nickel alloy with 19 different elements. This super-alloy is used for making rotor units with integrally cast blades in gas-turbine engines. CAS Registry has 11 alloys with 19 different elements in them :) RN 12616-59-0 Name AF2-1DA Component Component Percent =========+===================== Ni 56 - 63 Cr 11.5 - 12.5 Co 9.50 - 10.50 W 5.50 - 6.50 Al 4.20 - 4.80 Mo 2.50 - 3.50 Ti 2.75 - 3.25 Ta 1.00 - 2.00 Fe 0 - 1.00 C 0.30 - 0.35 Zr 0.05 - 0.15 Mn 0 - 0.10 Si 0 - 0.10 B 0.01 - 0.02 P 0 - 0.015 S 0 - 0.015 O 0 - 0.010 N 0 - 0.005 Pb 0 - 0.002 22 REFERENCES IN FILE CA (1967 TO DATE) ================================================ Kevin P. Cross, Ph.D. Senior Associate Research Scientist Research Chemical Abstracts Service 2540 Olentangy River Road P.O. Box 3012 Columbus, OH 43210 kcross@cas.org (800)-848-6538 Ext. 3192 FAX:(614)-447-3750 ================================================ From belletem@ERE.UMontreal.CA Tue Apr 25 12:15:35 1995 Received: from effraie.CC.UMontreal.CA for belletem@ERE.UMontreal.CA by www.ccl.net (8.6.10/930601.1506) id MAA03559; Tue, 25 Apr 1995 12:13:19 -0400 Received: from eole.ERE.UMontreal.CA by effraie.CC.UMontreal.CA with SMTP id AA04982 (5.65c/IDA-1.4.4 for chemistry@ccl.net); Tue, 25 Apr 1995 12:12:49 -0400 Received: from tornade.ERE.UMontreal.CA by eole.ERE.UMontreal.CA (940406.SGI/5.17) id AA05133; Tue, 25 Apr 95 12:12:48 -0400 Received: by tornade.ERE.UMontreal.CA (940406.SGI/5.17) id AA04884; Tue, 25 Apr 95 12:12:47 -0400 Date: Tue, 25 Apr 1995 12:12:46 -0400 (EDT) From: Belletete Michel Subject: Amber calculations To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Netters, I am facing some problems using Hyperchem, version 3 and 4, Hypercube Inc. for doing Amber calculations on a glucose molecule. Each time I attempt the calculation, warning message appears ststing that No bending parameters found for atom types OS-CT-OS. Essentially, the bending parametrs are missing for the O-C-O linkage. Could anybody throw some light on this problem? On a similar vein, I have problems with an indole molecule in which the bending parameters missing are of the type CA-CN-NB.Could anybody help me? Thanks in advance, Michel From 94970459@vax1.dcu.ie Tue Apr 25 12:30:33 1995 Received: from VAX1.DCU.IE for 94970459@vax1.dcu.ie by www.ccl.net (8.6.10/930601.1506) id MAA03927; Tue, 25 Apr 1995 12:28:47 -0400 Received: from vax1.dcu.ie by vax1.dcu.ie (PMDF V4.2-12 #4433) id <01HPRI958VSG935AI5@vax1.dcu.ie>; Tue, 25 Apr 1995 17:25:56 GMT Date: Tue, 25 Apr 1995 17:25:55 +0000 (GMT) From: KANEPCHEM <94970459@vax1.dcu.ie> Subject: AM1 vs. PM3 To: chemistry@ccl.net Message-id: <01HPRI95BK8I935AI5@vax1.dcu.ie> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear CCL'ers, Some weeks ago someone posted a message giving the location of a comparison of the AM1 and PM3 semi-empirical methods. Due to over-enthisiastic spring cleaning on my part I have lost the address where this article can be found. I would be very much obliged if someone could post the address again. Thanks in advance, Paddy Kane Dublin City University Ireland From 94970459@vax1.dcu.ie Tue Apr 25 13:15:32 1995 Received: from VAX1.DCU.IE for 94970459@vax1.dcu.ie by www.ccl.net (8.6.10/930601.1506) id NAA04895; Tue, 25 Apr 1995 13:06:03 -0400 Received: from vax1.dcu.ie by vax1.dcu.ie (PMDF V4.2-12 #4433) id <01HPRJK6JTEE9358W5@vax1.dcu.ie>; Tue, 25 Apr 1995 18:04:53 GMT Date: Tue, 25 Apr 1995 18:04:52 +0000 (GMT) From: KANEPCHEM <94970459@vax1.dcu.ie> Subject: Gibb's Free Energy of Formation To: chemistry@ccl.net Message-id: <01HPRJK6K31K9358W5@vax1.dcu.ie> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi CCL'ers I am a HyperChem user. As you may know, HyperChem allow the user to calculate enthalpies of formation. Can anyone tell me if it possible to calculate entropies of formation and therefore Gibb's Free Energy of Formation. I'll summarise replies and post them to everyone. Thanks in advance. Regards, Paddy Kane Dublin City University Ireland From eslone@osf1.gmu.edu Tue Apr 25 13:45:34 1995 Received: from osf1.gmu.edu for eslone@osf1.gmu.edu by www.ccl.net (8.6.10/930601.1506) id NAA06170; Tue, 25 Apr 1995 13:42:56 -0400 Received: by osf1.gmu.edu; (5.65v3.0/1.1.8.2/07Sep94-1001AM/GMUv1) id AA02991; Tue, 25 Apr 1995 13:42:56 -0400 Message-Id: <9504251742.AA02991@osf1.gmu.edu> Subject: The Winner (thus far) Update To: chemistry@ccl.net Date: Tue, 25 Apr 1995 13:42:56 -0400 (EDT) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL24alpha5] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1533 On further thought, and many messages suggesting I do so, I have decided to remove the compound previously touted as "the winner (thus far)" from the running. This leaves the following in the field: C21 H13 B Cl Co D4 F N6 O3 P Pd . B F4 and C60 H78 Br2 Cd Cl2 I2 N16 O2 P2 W2 The first with 11 elements, the second with 10. To cater to the "impressiveness metric", I will include the submission: C6 H5 Cl F N O2 S With 7 elements in a 17 atom molecule. I would appreciate knowing the score on the impressiveness scale for this "little" molecule. The search still continues. Submissions are always welcome, and reasons for removal of any of these three contenders will be duly considered. To those who have asked WHY?? Simply, I was curious. I thought this type of question would make for an interesting discussion on the list and indeed, it has. This is just for fun. Eric ________________________________________________________________________________ J. Eric Slone George Mason University Department of Chemistry Fairfax, Virginia 22030-4444 Internet: eslone@gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Pager: (202) 597-2373 Miguel de Unamuno Voice: (703) 461-7078 ________________________________________________________________________________ From dyang@acs.ucalgary.ca Tue Apr 25 16:00:33 1995 Received: from ds1.acs.ucalgary.ca for dyang@acs.ucalgary.ca by www.ccl.net (8.6.10/930601.1506) id PAA08942; Tue, 25 Apr 1995 15:50:09 -0400 Received: by acs2.acs.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA130225; Tue, 25 Apr 1995 13:30:17 -0600 Message-Id: <9504251930.AA130225@acs2.acs.ucalgary.ca> Subject: success stories of CC? To: chemistry@ccl.net Date: Tue, 25 Apr 95 13:30:16 MDT From: "Danya Yang" X-Mailer: ELM [version 2.3 PL11B] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 258 Dear Netters, I am looking for success stories to show the usefulness of computer modeling in the areas of corrosion, catalysis and surface chemistry. I appreciate any help from you. I'll summarize the replies if there is enough interest. Danya Yang From lauderda@aces.usafa.af.mil Tue Apr 25 16:06:37 1995 Received: from gems.usafa.af.mil for lauderda@aces.usafa.af.mil by www.ccl.net (8.6.10/930601.1506) id PAA09034; Tue, 25 Apr 1995 15:56:10 -0400 Received: from aces (aces.usafa.af.mil) by gems.usafa.af.mil with SMTP id AA23466 (5.65c/IDA-1.4.4 for ); Tue, 25 Apr 1995 13:56:02 -0600 Received: by aces (5.0/SMI-SVR4) id AA10620; Tue, 25 Apr 1995 13:56:59 +0700 Date: Tue, 25 Apr 1995 13:56:59 +0700 From: lauderda@aces.usafa.af.mil (Walter J. Lauderdale) Message-Id: <9504251956.AA10620@aces> To: chemistry@ccl.net Subject: Modelling molecule-surface interactions X-Sun-Charset: US-ASCII Content-Length: 688 Hello all. This summer I'll be moving into a new research area concerned with tribology and catalysis. As I've not had very much experience modelling things in these areas, I was wonderin' if some of the kind readers of this list could point me to pertinent references and techniques. I'll post a summary to the list (provided I get any replies ;^). Thanks. Walt +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Walter J. Lauderdale Phone: (719)472-2655 Frank J. Seiler Research Laboratory email: lauderda@aces.usafa.af.mil FAX: (719)472-3649 +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From nbrought@rainbow.uchicago.edu Tue Apr 25 16:45:33 1995 Received: from midway.uchicago.edu for nbrought@rainbow.uchicago.edu by www.ccl.net (8.6.10/930601.1506) id QAA10098; Tue, 25 Apr 1995 16:40:46 -0400 Received: from rainbow.uchicago.edu (rainbow.uchicago.edu [128.135.136.33]) by midway.uchicago.edu (8.6.10/8.6.4) with SMTP id PAA19924 for <@midway.uchicago.edu:CHEMISTRY@ccl.net>; Tue, 25 Apr 1995 15:40:45 -0500 Received: by rainbow.uchicago.edu (931110.SGI/930416.SGI) for @midway.uchicago.edu:CHEMISTRY@ccl.net id AA29152; Tue, 25 Apr 95 15:40:07 -0500 From: nbrought@rainbow.uchicago.edu (Nancy Broughton) Message-Id: <9504252040.AA29152@rainbow.uchicago.edu> Subject: O + IBr PES? To: CHEMISTRY@ccl.net Date: Tue, 25 Apr 1995 15:40:06 -0500 (CDT) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 251 Hello! Does anybody out there know of any potential energy surfaces which have been computed for the O + IBr reaction? Thanks in advance for any responses! Nancy Broughton James Franck Institute, University of Chicago nbrought@rainbow.uchicago.edu From usdcc2p5@ibmmail.com Tue Apr 25 17:00:33 1995 Received: from ibmmail.COM for usdcc2p5@ibmmail.com by www.ccl.net (8.6.10/930601.1506) id RAA10274; Tue, 25 Apr 1995 17:00:01 -0400 From: Message-Id: <199504252100.RAA10274@www.ccl.net> Received: from IBMMAIL.COM by ibmmail.COM (IBM VM SMTP V2R3) with BSMTP id 9513; Tue, 25 Apr 95 16:59:49 EDT Date: Tue, 25 Apr 1995 16:59:47 EDT To: chemistry@ccl.net, internet@ibmmail.com X-Sender-Info: J.P. Cannady - VOICE (517)496-6471 FAX (517)496-6243 Dow Corning Corp, Mail #128 Midland, MI 48686-0995 IBMMAIL(USDCC2P5) INTERNET: usdcc2p5@ibmmail.com MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: CCL: PES for Si2O2 + SiO Is anyone out there aware of potential energy surface having been reported for Si2O2 + SiO ? Thanks in advance for any responses. Pat Cannady Dow Corning Corporation usdcc2p5@ibmmail.com Regards, Pat "Nowadays computers have replaced Hartree's father." - Ira N. Levine, Quantum Chemistry, Vol. 1, p.287 (1970) From pfriedma@acnet.pratt.edu Tue Apr 25 17:15:35 1995 Received: from pratt.edu for pfriedma@acnet.pratt.edu by www.ccl.net (8.6.10/930601.1506) id RAA10395; Tue, 25 Apr 1995 17:09:37 -0400 Received: by pratt.edu (5.x/SMI-SVR4) id AA00875; Tue, 25 Apr 1995 17:08:57 -0400 Date: Tue, 25 Apr 1995 17:08:57 -0400 (EDT) From: Friedman To: Chemistry@ccl.net Subject: CCL:Nine bits v. Eight Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII We are purchasing a pentium 100MHZ PC to speed up our runs using Hyperchem and Gaussian 92W/DFT. I was alerted by several people that many of the newer PCs use 8 bit SIMMs now. I've gotten differing opinions on whether parity checking is needed. I would appreciate hearing from anyone with an informed opinion as to the risks (no pun) involved. Hypercube and Gaussian boffins especially welcome. Thanks, Paul Friedman E-mail pfriedma@acnet.pratt.edu From eslone@osf1.gmu.edu Tue Apr 25 18:00:34 1995 Received: from osf1.gmu.edu for eslone@osf1.gmu.edu by www.ccl.net (8.6.10/930601.1506) id RAA12047; Tue, 25 Apr 1995 17:50:51 -0400 Received: by osf1.gmu.edu; (5.65v3.0/1.1.8.2/07Sep94-1001AM/GMUv1) id AA04173; Tue, 25 Apr 1995 17:50:50 -0400 Message-Id: <9504252150.AA04173@osf1.gmu.edu> Subject: New Element Discovered To: chemistry@ccl.net Date: Tue, 25 Apr 1995 17:50:50 -0400 (EDT) From: "J. Eric Slone" X-Mailer: ELM [version 2.4 PL24alpha5] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1322 Scientists at the Rube Goldberg Research Institute have just discovered an element made up of 312 neutrons per atom. The term atom is used loosely in this case, because the new element has no protons or electrons. This renders it completely impervious and inert. The proposed name for element 312 is Administratium. It appears to be held together by the forces of bureaucracy, which are amazingly strong. This element does not decay, but reorganizes itself spontaneously. Outermost neutrons are attracted to the center, and the center becomes a black hole. This results in reorganization product called Unobtainium, which is reputed to reside in storage areas and warehouses. ________________________________________________________________________________ J. Eric Slone George Mason University Department of Chemistry Fairfax, Virginia 22030-4444 Internet: eslone@gmu.edu Compuserve: 73757,2776 "True science teaches, above all, to Fax: (703) 751-6639 doubt, and to be ignorant." Pager: (202) 597-2373 Miguel de Unamuno Voice: (703) 461-7078 ________________________________________________________________________________ From theochem@ctc.com Tue Apr 25 23:00:38 1995 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.10/930601.1506) id WAA16574; Tue, 25 Apr 1995 22:51:59 -0400 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA22901; Tue, 25 Apr 1995 22:51:42 -0400 Received: by pauling.ctc.com (931110.SGI/930416.SGI.AUTO) for @server1.ctc.com:chemistry@ccl.net id AA02841; Tue, 25 Apr 95 23:47:51 -0400 From: theochem@ctc.com (Douglas Smith) Message-Id: <9504260347.AA02841@pauling.ctc.com> Subject: CSOMO references summary To: chemistry@ccl.net (Computational Chemistry List) Date: Tue, 25 Apr 1995 23:47:50 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 2070 Here is the summary of replies to my request for COSMO references. Thanks to all who replied. Doug ==== The original ref is JCS Perkin 2 1993 p. 799. Klamt has something new on COSMO-RS in the last four or five issues of JPC C. Cramer ========== the mopac93 manual has this: a klamt & g shuurmann. perkin transactions, p799, 1993 and p 196 of the manual has a brief discussion. S. Trohalaki Similar replies were received from: John M. Simmie Emiel Rorije Craig W. Burkhart Joerg Heuer ================= The COSMO solvation method is descibed in A.Klamt and G. Schuurmann " COSMO: A new approach to dielectric Screening in Solvents with Explicit Expressions for the screening energy and its gradient" J. Chem. Soc. Perkin Trans. 2, (1993) 799-805. David Danovich ============== J. Tomasi et al, Chem. Rev. 94, 2027-2094(1994) is a review article which discusses, among other methods, COSMO. Joe Leonard =========== There is also a recent paper you might want to look at, too: A. Klamt, J. Phys. Chem., 99, 2224 (1995). I've been playing around with COSMO in Mopac myself, to see if I can come up with a good (ie. consistent) set of "effective" radii for solvents (other than water) that I'm interested in. Hence my interest in the second paper. Ernest Chamot ============= I also came into contact with Han Zuilhof, who used it in his Ph.D-thesis... and an article. His E-mail address is ZUILHOF@chem.chem.rochester.edu. Gerd Thys ========= Another papers using his method are: H. S. Rzepa and G. A. Suner, JCS, Chem.Comm. 1993, 1743. H. S. Rzepa and G. A. Suner, JCS, Perkin Trans 2, 1994, 1397. Guillermo A. Suner ================== Thanks again. -- Douglas A. Smith Principal Technical Staff/Theoretical Chemist Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Stadnard Disclamur: All opinions, comments, mistakes, endorsements and odd noises are my own, not my employer's. I would rather be and optimist and wrong than a pessimist and right.