From chemistry-request@server.ccl.net Mon Nov 13 05:09:36 2000 Received: from mel.ruc.dk (mel.ruc.dk [130.225.220.27]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA30340 for ; Mon, 13 Nov 2000 05:09:35 -0500 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by mel.ruc.dk (8.9.3/8.9.1) with ESMTP id LAA08200; Mon, 13 Nov 2000 11:09:25 +0100 (MET) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3+Sun/8.9.3) with ESMTP id KAA18845; Mon, 13 Nov 2000 10:57:29 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.44); 13 Nov 00 11:09:26 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.44); 13 Nov 00 11:09:22 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: Eric Scerri Date: Mon, 13 Nov 2000 11:09:07 +0100 Subject: Re: CCL:sp^2 hybridization CC: CHEMISTRY@ccl.net Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <23A8C7343FD@virgil.ruc.dk> Eric Scerri: > When we teach hybridization at an elementary level we say that sp^2 > hybridization involves the mixing of three pure atomic orbitals, s, py and pz. > > However the formal expressions for the linear combinations of orbitals show an > asymmetry in that one of the hybrid orbitals consists of contributions from s > and Py only while the other two hybrid orbitals are genuine mixtures of all > three pure A.O. > > My question is whether it is possible to define the hybrid orbitals so that > all three are guninely mixtures of the three pure A.O. and if so why is this > not generally carried out? Dear Eric Scerri, I am not quite sure that I understand your problem. Of course, the three sp2 hybrids are entirely equivalent, and a trigonal orbital directed in the direction of 'a' has a normalized wavefunction 1/2 1/2 S = (1/3) s + (2/3) p a a The three hybrids are frequently constructed from p orbitals directed along the two in-plane cartesian axes z and y. The orientation of the axes z and y is arbitrary. If you choose a = z, then you obtain the expressions 1/2 1/2 S = (1/3) s + (2/3) p a z 1/2 1/2 1/2 S = (1/3) s - (1/6) p + (1/2) p b z y 1/2 1/2 1/2 S = (1/3) s - (1/6) p - (1/2) p c z y These seem to be the simplest expressions in terms of cartesian p orbitals (and the three hybrids are of course still exactly equivalent). If you choose to orient the axes z and y such that they do not coincide with any of the trigonal axes a, b, and c, then you get three slightly more complicated expressions that each involve contributions from both p orbitals. Is this what you would prefer? Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Mon Nov 13 09:45:24 2000 Received: from tartan.edinboro.edu (tartan.edinboro.edu [147.64.32.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA32279 for ; Mon, 13 Nov 2000 09:45:20 -0500 Received: from edinboro.edu by edinboro.edu (PMDF V6.0-24 #39260) id <01JWHJMQ0IJ6935DJ0@edinboro.edu> for chemistry@ccl.net; Mon, 13 Nov 2000 09:44:48 -0500 Date: Mon, 13 Nov 2000 09:44:48 -0500 From: "Dr. Paul Edwards" Subject: Looking for Help with WebMO To: chemistry@ccl.net Message-id: <01JWHJMQ0IJ8935DJ0@edinboro.edu> X-VMS-To: IN%"chemistry@ccl.net" X-VMS-Cc: RICHTER MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=us-ascii We are trying to install WebMO and have encountered a couple problems. I'd sure appreciate it if someone experienced with WebMO running on a Linux system would email me directly! Thanks in advance! Paul Edwards Prof. of Chemistry Edinboro University of PA Edwardsp@edinboro.edu From chemistry-request@server.ccl.net Mon Nov 13 11:37:49 2000 Received: from gip.u-picardie.fr (gip.u-picardie.fr [193.49.184.17]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA00022 for ; Mon, 13 Nov 2000 11:37:48 -0500 Received: from labo5 (labo5.sa.u-picardie.fr [195.83.150.83]) by gip.u-picardie.fr (8.9.3/8.9.3) with SMTP id RAA29991 for ; Mon, 13 Nov 2000 17:37:34 +0100 Date: Mon, 13 Nov 2000 17:37:34 +0100 Message-Id: <200011131637.RAA29991@gip.u-picardie.fr> X-Sender: fyd-phar@mailx.u-picardie.fr X-Mailer: Windows Eudora Light Version 1.5.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: Francois Dupradeau Subject: Chair/boat conformation of cyclohexane Dear All, I would like to view the reaction path or the conversion from one conformation to another for the chair/boat(and twisted) cyclohexane conformations. Could you give some references or advise for this problem ? Thanks for your help, Regards, Francois -- F.-Y. Dupradeau http://www.u-picardie.fr/UPIC/UPJV/recherche/labos/bpd/fyd.htm From chemistry-request@server.ccl.net Mon Nov 13 11:55:29 2000 Received: from ghiberti.pch.nat.tu-bs.de (ghiberti.pch.nat.tu-bs.de [134.169.41.187]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA00135 for ; Mon, 13 Nov 2000 11:55:28 -0500 Received: from brunelleschi.pch.nat.tu-bs.de by ghiberti.pch.nat.tu-bs.de (5.65v4.0/1.1.19.2/05Mar98-0504) id AA20050; Mon, 13 Nov 2000 17:54:32 +0100 From: Robert Gdanitz Received: by brunelleschi.pch.nat.tu-bs.de (8.8.8/1.1.10.5/02Mar98-0611PM) id RAA0000026910; Mon, 13 Nov 2000 17:54:49 +0100 (MET) Message-Id: <200011131654.RAA0000026910@brunelleschi.pch.nat.tu-bs.de> Subject: AMICA, an r12-MR-CI program system To: chemistry@ccl.net (Computational Chemistry List) Date: Mon, 13 Nov 2000 17:54:49 +0100 (MET) X-Mailer: ELM [version 2.5 PL1] Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Colleagues: I would like to draw your attention to a new program system called "AMICA." AMICA stands for "Atoms & Molecules in Chemical Accuracy." The program is capable of performing multi-reference (MR) configuration interaction (CI) like calculations including terms that are linear in the interelectronic distances. It features: o a user-friendly interface o a basis set library o r12-MR-ACPF, -AQCC, -CEPA-0, -CI and CPF (only single-reference without r12 terms) calculations o tuned code for Compaq-Alpha (OSF1), NEC (Super-UX), and SGI (Irix) AMICA is freely available (for members of non-profit organizations) from http://www.tu-bs.de/~gdanitz/amica. For a short description of the method and access to the manual, see: http://www.tu-bs.de/~gdanitz/#r12-CI. Please direct possible questions to: gdanitz.tu-bs.de. Regards, Robert -- Dr. Robert J. Gdanitz Assistant Research Professor Privatdozent for Theoretical Physics Department of Chemistry Institute for Physical and Theoretical Chemistry Salt Lake City Technical University, Hans-Sommer-Str. 10 Utah 84112-0850, USA D-38106 Braunschweig, Germany From chemistry-request@server.ccl.net Mon Nov 13 13:39:51 2000 Received: from magnum.cooper.edu (magnum.cooper.edu [199.98.16.4]) by server.ccl.net (8.8.7/8.8.7) with SMTP id NAA00718 for ; Mon, 13 Nov 2000 13:39:44 -0500 Received: from robin.cooper.edu by magnum.cooper.edu with SMTP id AA18915 (5.65c/IDA-1.4.4 for ); Mon, 13 Nov 2000 13:34:45 -0500 Received: from localhost by robin.cooper.edu (SMI-8.6/SMI-SVR4) id NAA25371; Mon, 13 Nov 2000 13:34:26 -0500 Date: Mon, 13 Nov 2000 13:34:26 -0500 (EST) From: "Prof. Robert Q. Topper" To: CHEMISTRY@ccl.net Cc: TOPPER ROBERT , HOPKINS BOB , LENT CHRISTOPHER P , steven.bachrach@trinity.edu, ECCC7 Scientific Organizing Committee -- Dave Ferguson , Mark Tuckerman , Muguet Francis Subject: ECCC7 in April 2001 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear colleague, We are pleased to announce that the Seventh Electronic Computational Chemistry Conference (ECCC7) will be held from April 2 through April 30, 2001, entirely on the Internet. The conference will be hosted by the Chemistry Department and the Computer Center of the Cooper Union School of Engineering. As in previous years, the conference is multidisciplinary and covers all aspects of computational chemistry and biology, as well as computational atomic and molecular physics. Participants will be able to view articles and discuss them entirely through a web browser. As with the previous ECCCs, ECCC7 has NO registration fee. All contributions to ECCC7 will be reviewed by the conference Scientific Organizing Committee to insure novelty, scientific value, and appropriateness for inclusion in the conference. Authors may choose to either serve their contributions from their own local web site, or upload them to the ECCC7 server. In addition, authors may choose to prepare their contribution either as a "poster" or a "paper." At the end of the conference, "papers" will be submitted to the Internet Journal of Chemistry (http://www.ijc.com), the official ECCC7 journal, for review and publication. "Posters" will be removed from the server at the conclusion of the conference. Unlike previous ECCCs, a single weeklong "interactive" session will be part of the conference. This session will be held via asynchronous postings of questions to the conference site, which authors can choose to receive either at the site, at their personal email account, or both. All authors should commit to having at least one coauthor available during the interactive session to provide timely responses (within approximately 24 hours) to any questions that conferees may have about their online presentation. Failure to participate in the interactive session may result in the "poster" or "paper" being withdrawn from the conference. Important dates for ECCC7 are: February 23, 2001 - Abstracts of "posters" and "papers" due March 5, 2001 - Registration opens March 26, 2001 - Final "papers" and "posters" due April 2, 2001 - Conference begins April 19, 2001 - Interactive Session begins April 26, 2001 - Interactive Session ends April 30, 2001 - Conference ends Please note that the deadline for receipt of an abstract for the conference is February 23, 2001. Please also note that "posters" and "papers" which are not completely ready by the beginning of the conference may be considered to be withdrawn. A website to promulgate information about the conference has been set up at http://www.cooper.edu/engineering/chemechem/ECCC7. Complete details on how the conference will operate, abstract submission, and conference registration will soon be found there and at the conference URL (which will be announced in the near future as soon as the conference server is operational). We invite all interested parties to contribute to ECCC7 and participate. We also welcome input from all concerned parties to help make ECCC7 a success. Robert Topper, Department of Chemistry Chair, ECCC7 Scientific Organizing Committee topper@cooper.edu Bob Hopkins and Chris Lent, Cooper Union Computer Center Co-Chairs, ECCC7 Web Organizing Committee Albert Nerken School of Engineering The Cooper Union for the Advancement of Science and Art 51 Astor Place New York, NY 10003 *************** Steven Bachrach Department of Chemistry Trinity University 715 Stadium Drive San Antonio, TX 78212 steven.bachrach@trinity.edu *************** From chemistry-request@server.ccl.net Mon Nov 13 15:44:10 2000 Received: from carbon.chem.ucla.edu (carbon.chem.ucla.edu [128.97.35.55]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA01280 for ; Mon, 13 Nov 2000 15:44:10 -0500 Received: from [128.97.45.51] ([128.97.45.51]) by carbon.chem.ucla.edu (8.9.1a/8.9.1) with ESMTP id MAA07931 for ; Mon, 13 Nov 2000 12:44:06 -0800 (PST) Mime-Version: 1.0 Message-Id: Date: Mon, 13 Nov 2000 12:44:05 -0800 To: CHEMISTRY@ccl.net From: Eric Scerri Subject: thanks and another question Content-Type: text/plain; charset="us-ascii" ; format="flowed" Thank you for all the responses on sp^2 hybridization. If I may, I have another equally elementary question. Can Hund's rule of maximum multiplicity be derived from quantum mechanics or is it still to be considered as the summary of experimental results? I assume one might be able to show generally from Hartree-Fock theory that, exchange integrals being what they are, they always lead to the most stable ground state for an atom as the one with highest spin multiplicity. Can somebody point me to a relevant reference or show how it is done? regards, eric scerri -- Eric Scerri , Visiting Professor, UCLA, Department of Chemistry & Biochemistry, 607 Charles E. Young Drive East, Los Angeles, CA 90095-1569 USA E-mail : scerri@chem.ucla.edu tel: 310 206 7443 fax: 310 206 2061 Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html Editor of Foundations of Chemistry http://www.wkap.nl/journalhome.htm/1386-4238 Also see International Society for the Philosophy of Chemistry http://www.georgetown.edu/earleyj/ISPC.html From chemistry-request@server.ccl.net Mon Nov 13 20:14:51 2000 Received: from hitpro.hitachi.co.jp (root@hitpro.hitachi.co.jp [133.145.224.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA02614 for ; Mon, 13 Nov 2000 20:14:47 -0500 Received: from missun1.musashi.hitachi.co.jp by hitpro.hitachi.co.jp (8.9.3/3.7W-hitpro) id KAA17515; Tue, 14 Nov 2000 10:14:38 +0900 (JST) Received: from hul1.hitachi-ul.co.jp (hul1.hitachi-ul.co.jp [158.211.18.191]) by missun1.musashi.hitachi.co.jp (8.9.3/3.7W/SIC-MAILGW_arai) with ESMTP id KAA16501 for ; Tue, 14 Nov 2000 10:14:38 +0900 (JST) Received: from mail4.hitachi-ul.co.jp ([202.19.57.160]) by hul1.hitachi-ul.co.jp (8.8.8/3.6W-hul1) with ESMTP id KAA02373 for ; Tue, 14 Nov 2000 10:14:37 +0900 (JST) Received: by mail4.hitachi-ul.co.jp (8.9.3+3.1W/3.7W) id KAA05595; Tue, 14 Nov 2000 10:14:37 +0900 (JST) Message-ID: <3A1091A5.DB707537@hitachi-ul.co.jp> Date: Tue, 14 Nov 2000 10:13:09 +0900 From: "K. Watanabe." X-Mailer: Mozilla 4.7 [ja] (Win98; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: CHEMISTRY@ccl.net Subject: About Retinal Content-Type: text/plain; charset=iso-2022-jp Content-Transfer-Encoding: 7bit Hi, We want to do MD simulation for a protein that include Retinal molecule. Does anyone know some information about Retinal Parameters for MD? Katsuhiro Watanabe Hitachi ULSI Systems Co.,Ltd. From chemistry-request@server.ccl.net Mon Nov 13 23:00:35 2000 Received: from msgrouter2.onetel.net.uk (msgrouter2.onetel.net.uk [212.67.96.141]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA03230 for ; Mon, 13 Nov 2000 23:00:34 -0500 Received: from hubbard (async115-5.nas.onetel.net.uk [212.67.101.115]) by msgrouter2.onetel.net.uk (Mirapoint) with SMTP id AAA20258; Mon, 13 Nov 2000 18:27:57 GMT From: "Kam Chana" To: "Prakash Reddy" , Subject: RE: g98 output through chem3d Date: Mon, 13 Nov 2000 13:28:11 -0500 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2910.0) In-Reply-To: <20001111182922.12435.qmail@web120.yahoomail.com> Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 Hello Prakash, If you own Gaussian98 for Windows and Chem3D 5.0/6.0 this is straight forward since Chem3D will interface with Gaussian to allow model building thru' to visualization. If you do not own Gaussian98 for Windows you will need to produce cube files to visualize orbital and density surfaces. If you are only interested in the structure then you can also use formatted checkpoint files. Kam Chana CambridgeSoft Corp. > -----Original Message----- > From: Computational Chemistry List [mailto:chemistry-request@ccl.net]On > Behalf Of Prakash Reddy > Sent: Saturday, November 11, 2000 1:29 PM > To: CHEMISTRY@ccl.net > Subject: CCL:g98 output through chem3d > > > Dear Sir: > > I am wondering if you could suggest me how to visualize the output from > g98 > using the chem3d. > > > Thank you. > > Prakash Reddy > > __________________________________________________ > Do You Yahoo!? > Yahoo! Calendar - Get organized for the holidays! > http://calendar.yahoo.com/ > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | > CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: > gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl@ccl.net > > > > > >