From chemistry-request@server.ccl.net Wed Feb 2 01:32:10 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA23393 for ; Wed, 2 Feb 2000 01:32:09 -0500 Received: from voxopm.csc.fi (voxopm.csc.fi [128.214.248.23]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id HAA15112 for ; Wed, 2 Feb 2000 07:27:10 +0200 Date: Wed, 2 Feb 2000 07:27:09 +0200 From: Maija Lahtela To: Chemistry@ccl.net Subject: phochemistry Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I'm looking for the references and research about modelling photochemistry phenomena. Any help you can give is valuable for me. Thanks in advance. Yours, Maija Lahtela-Kakkonen *************************************** Maija Lahtela-Kakkonen Researcher CSC-Center for Scientific Computing Tekniikantie 15 a D P.O.Box 405 FIN-02101 ESPOO FINLAND TEL 358-9-4572079 FAX 358-9-4572302 E-MAIL mlahtela@csc.fi *************************************** From chemistry-request@server.ccl.net Wed Feb 2 03:53:46 2000 Received: from neon.chem.ucla.edu (neon.chem.ucla.edu [128.97.35.251]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA23972 for ; Wed, 2 Feb 2000 03:53:45 -0500 Received: from localhost (mdb@localhost) by neon.chem.ucla.edu (8.8.0/8.8.0) with SMTP id XAA28022; Tue, 1 Feb 2000 23:57:41 -0800 (PST) X-Authentication-Warning: neon.chem.ucla.edu: mdb owned process doing -bs Date: Tue, 1 Feb 2000 23:57:41 -0800 (PST) From: "Michael D. Bartberger" To: Maija Lahtela cc: Chemistry@ccl.net Subject: Re: CCL:phochemistry In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Chemical Abstracts would be a wonderful place to start. On Wed, 2 Feb 2000, Maija Lahtela wrote: > Dear CCLers: > > I'm looking for the references and research about modelling > photochemistry phenomena. Any help you can give is valuable for me. > > Thanks in advance. > > Yours, > > Maija Lahtela-Kakkonen > > > *************************************** > Maija Lahtela-Kakkonen > Researcher > CSC-Center for Scientific Computing > Tekniikantie 15 a D > P.O.Box 405 > FIN-02101 ESPOO FINLAND > TEL 358-9-4572079 > FAX 358-9-4572302 > E-MAIL mlahtela@csc.fi > *************************************** > > From chemistry-request@server.ccl.net Wed Feb 2 04:34:44 2000 Received: from yogi.pc1.uni-duesseldorf.de (root@yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA24288 for ; Wed, 2 Feb 2000 04:34:44 -0500 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id JAA00711; Wed, 2 Feb 2000 09:29:38 +0100 From: "Jochen Küpper" MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14487.60143.326999.106011@yogi.pc1.uni-duesseldorf.de> Date: Wed, 2 Feb 2000 09:29:35 +0100 (CET) To: Deepak Singh Cc: "Richard P. Muller" , chemistry@ccl.net Subject: CCL:Semi-empirical methods In-Reply-To: <38972886.C3AB2DE5@syr.edu> References: <2616231.949396724705.JavaMail.imail@doby.excite.com> <3896B74E.8D8BEA06@attglobal.net> <38970CDB.48D85F8F@wag.caltech.edu> <38972886.C3AB2DE5@syr.edu> X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid Deepak Singh writes: > MOPAC97, mopac6, mopac 7. All open source and the latter two are free. Mopac97 > is relatively inexpensive when bought as part of winmopac from fujitsu. The > source code is available in all cases. Availabilty of source code doesn't automatically mean Open Source ! "Open Source" puts special needs on the software license, e.g. the right to distribute modified versions, ... . See "Open Sources" published by O'Reilly and availabel online. Jochen From chemistry-request@server.ccl.net Wed Feb 2 02:42:40 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id CAA23704 for ; Wed, 2 Feb 2000 02:42:40 -0500 Received: from mrelay.inscc.utah.edu (mrelay.inscc.utah.edu [155.101.3.60]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id BAA29560 for ; Wed, 2 Feb 2000 01:37:38 -0500 (EST) Received: from mail.inscc.utah.edu (mail.inscc.utah.edu [155.101.3.59]) by mrelay.inscc.utah.edu (8.9.2/8.9.2) with ESMTP id XAA24067; Tue, 1 Feb 2000 23:38:48 -0700 (MST) Received: from localhost.localdomain (loki.chpc.utah.edu [155.101.16.46]) by mail.inscc.utah.edu with ESMTP id XAA12934; Tue, 1 Feb 2000 23:33:40 -0700 (MST) Date: Tue, 1 Feb 2000 23:36:21 -0700 (MST) From: "Brian D. Haymore" To: eugene.leitl@lrz.uni-muenchen.de cc: Computational Chemistry List Subject: Re: CCL:Advice on computer In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Probably depends on the application a bit. If it is a comerical application then you need to first find out what platforms are supported. We quite like the price/performance makr of the new AMD K7 Athlon processor for most all of our computational chemistry work. Especially with Linda now running over via on a linux system to really put the big boys on the run. -- Brian D. Haymore University of Utah Center for High Performance Computing 155 South 1452 East RM 405 Salt Lake City, Ut 84112-0190 Email: brian@chpc.utah.edu - Phone: (801) 585-1755 - Fax: (801) 585-5366 On Tue, 1 Feb 2000 eugene.leitl@lrz.uni-muenchen.de wrote: > > (((this is a bounce from the CCL list. please reply to below address))) > > From: Angelica Garcia-Zacarias > > Dear CCL's > > We are looking for a crunching number computer(s), > and we wonder which would be the best deal for > a budget between 30 to 40K > > Any advice will be appreciated > > Thanks in advance > Angelica > > > -- > ____________________________________________________________ > Angelica G. Zacarias > Chemistry and Biochemistry E-mail: cagz@psc.sc.edu > University of South Carolina Phone: (803) 777 0720 > Columbia, SC 29208 Fax: (803) 777 9521 > ____________________________________________________________ > Happiness is a conscious choice, not an automatic response. > -- Mildred Barthel > ____________________________________________________________ > > > > -= 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 > > > > > ------------------------------------------------------------------- > To unsubscribe send a message body containing "unsubscribe" > to beowulf-request@beowulf.org > From chemistry-request@server.ccl.net Wed Feb 2 04:37:00 2000 Received: from yogi.pc1.uni-duesseldorf.de (root@yogi.pc1.uni-duesseldorf.de [134.99.152.44]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA24326 for ; Wed, 2 Feb 2000 04:36:59 -0500 Received: (from jochen@localhost) by yogi.pc1.uni-duesseldorf.de (8.9.3/8.9.3) id JAA00730; Wed, 2 Feb 2000 09:31:48 +0100 From: "Jochen Küpper" MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Message-ID: <14487.60274.685100.917246@yogi.pc1.uni-duesseldorf.de> Date: Wed, 2 Feb 2000 09:31:46 +0100 (CET) To: Lingran Chen Cc: "chemistry@ccl.net" Subject: CCL:References on exact solutions to Schroedinger equations? In-Reply-To: <38979D79.66201E63@mdli.com> References: <38979D79.66201E63@mdli.com> X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id EAA24327 Lingran Chen writes: > I'm looking for the references about the mathematically *exact* > solutions to Schroedinger equations for any chemical systems. As far as I understand there are none :-( You could look at textbooks-solutions of H-atoms, though ). Jochen -- Heinrich-Heine-Universität Institut für Physikalische Chemie I Jochen Küpper Universitätsstr. 1, Geb. 26.43.02.29 40225 Düsseldorf, Germany phone ++49-211-8113681, fax ++49-211-8115195 http://www.jochen-kuepper.de From chemistry-request@server.ccl.net Wed Feb 2 06:36:03 2000 Received: from piimsdm11.univ-mrs.fr (piimsdm11.univ-mrs.fr [194.57.196.105]) by server.ccl.net (8.8.7/8.8.7) with SMTP id GAA24833 for ; Wed, 2 Feb 2000 06:36:00 -0500 Received: from piimsdm11.univ-mrs.fr (localhost [127.0.0.1]) by piimsdm11.univ-mrs.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id LAA02804 for ; Wed, 2 Feb 2000 11:31:29 +0100 Sender: allouche@piimsdm11.univ-mrs.fr Message-ID: <38980780.2781@piimsdm11.univ-mrs.fr> Date: Wed, 02 Feb 2000 11:31:28 +0100 From: Allouche Alain Organization: PIIM - UMR6633 X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) To: CCL Subject: Journee de Chimie theorique - Marseille FEDERATION DE CHIMIE MOLECULAIRE DE MARSEILLE GROUPE DE CHIMIE THEORIQUE ET MODELISATION MOLECULAIRE DEUXIEME JOURNEE THEMATIQUE: PHOTOCHIMIE ET ETATS ELECTRONIQUES EXCITES (Marseille 29 mars 2000) Objet: Permettre a des theoriciens et experimentateurs de faire le point sur les experiences et les methodes theoriques traitant des etats electroniques excites. Lieu: Campus de Saint Jerome Marseille(13eme) Comite scientifique et d'organisation: A.Allouche, Universite de Provence C.Daniel, Universite Louis Pasteur, Strasbourg F.Fotiadu, Universite d'Aix-Marseille F.Hutschka, societe TotalFina B.Levy, Universite de Paris-Sud D.Liotard, Universite de Bordeaux M.Rajzmann, Universite d'Aix-Marseille D.Siri, Universite de Provence Programme: Reception des participants a partir de 8.30 heures 9 h: B.Levy (Universite de Paris Sud): Description qualitative des etats excites electroniques dans les molecules 10 h: R.Bonneau (Universite de Bordeaux I): Apports des spectroscopies UV-vis resolues dans le temps a l'etude des etats excites: quelques exemples du possible et limites de l'impossible 11 h: pause 11 h 30 : C.Daniel, (Universite Louis Pasteur, Strasbourg): Dynamique des etats excites par l'approche du paquet d'onde 12 h30: collation et seance posters 14 h : A.Samat, (Universite de la Mediterranee): Etat de l'art dans le domaine du photochromisme des spiroxazines et des chromenes 14 h 30: F.Maurel, (Universite de Paris VI): Chemins reactionnels d'ouverture d'une spiroxazine photochrome a l'etat fondamental et a l'etat excite 15 h: contribution orale 15 h 30: contribution orale 16 h: Bilan et perspectives Inscription, contributions orales (30 mn) et posters a faire parvenir a A.Allouche (allouche@piimsdm11.univ-mrs.fr) ou M.Rajzmann (lcimmr@vmesa12.u-3mrs.fr) Frais d'inscription: a regler a l'ordre de ADPCM - Academiques: 500 FF - Etudiants 150 FF - Autres 1000 FF ====================================================================== PPPPPPPP II II MM MM PP P II II MMM MMM PPPPPPPP II II MM M M MM _____ PP II II MM M MM | PP Ii II MM MM | | ALLOUCHE Alain | | PIIM - CNRS UMR 6633 | | Spectrometrie et Dynamique Moleculaire | | Campus Universitaire Saint Jerome | | Service 242 | | 13397 Marseille Cedex 20 - France | | | | Tel : +33 4.91.28.85.76 | | Fax : +33 4.91.67.02.22 | | allouche@piimsdm11.univ-mrs.fr / |_______________________________________/ From chemistry-request@server.ccl.net Wed Feb 2 10:55:33 2000 Received: from serv307.fysik.dtu.dk (serv307.fysik.dtu.dk [130.225.86.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA26958 for ; Wed, 2 Feb 2000 10:55:32 -0500 Received: from fysik.dtu.dk (rydberg.fysik.dtu.dk [130.225.86.28]) by serv307.fysik.dtu.dk (8.9.3/8.9.3/RBL+ORBS+DSSL+DUL+access) with ESMTP id PAA20194; Wed, 2 Feb 2000 15:50:20 +0100 Sender: bligaard@fysik.dtu.dk Message-ID: <3898442A.494D0E63@fysik.dtu.dk> Date: Wed, 02 Feb 2000 15:50:19 +0100 From: Thomas Bligaard Pedersen Organization: Physics Department, Techn. Univ. of Denmark X-Mailer: Mozilla 4.7 [en] (X11; I; AIX 4.2) X-Accept-Language: en MIME-Version: 1.0 CC: Lingran Chen , "chemistry@ccl.net" Subject: Re: CCL:References on exact solutions to Schroedinger equations? References: <38979D79.66201E63@mdli.com> <14487.60274.685100.917246@yogi.pc1.uni-duesseldorf.de> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit > Lingran Chen writes: > > I'm looking for the references about the mathematically *exact* > > solutions to Schroedinger equations for any chemical systems. > The only molecules, for which there exists exact analytical solutions, are the molecular ions of homonuclear diatomics with only one electron: H2(+), He2(3+), ... "Where as the equation for the H atom is separable in sperical polar coordinates, the equation for the molecule-ion is separable in ellipsoidal coordinates in which the two nuclei are the foci of the ellipses." quote P.W.Atkins, Molecular Quantum Chemistry 2nd ed. p 250-251 An actual derivation is not made in this book, but I have seen one in lecture notes by Jens Peder Dahl. These might be difficult to obtain, but he is very helpfull, and can probably direct you to the original references if you contact him on jpd@kemi.dtu.dk I hope this helps Thomas From chemistry-request@server.ccl.net Wed Feb 2 11:06:07 2000 Received: from mailbox.syr.edu (root@mailbox.syr.edu [128.230.18.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA27045 for ; Wed, 2 Feb 2000 11:06:06 -0500 Received: from syr.edu (curie.syr.edu [128.230.187.116]) by mailbox.syr.edu (8.9.2/8.9.2) with ESMTP id KAA08063; Wed, 2 Feb 2000 10:00:57 -0500 (EST) Sender: desingh@mailbox.syr.edu Message-ID: <389847CE.271E63EB@syr.edu> Date: Wed, 02 Feb 2000 10:05:50 -0500 From: Deepak Singh Organization: Birge Group, Dept. Of Chemistry, Syracuse Univ. X-Mailer: Mozilla 4.61C-SGI [en] (X11; I; IRIX64 6.5 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Jochen =?iso-8859-15?Q?K=FCpper?= CC: "Richard P. Muller" , chemistry@ccl.net Subject: Re: CCL:Semi-empirical methods References: <2616231.949396724705.JavaMail.imail@doby.excite.com> <3896B74E.8D8BEA06@attglobal.net> <38970CDB.48D85F8F@wag.caltech.edu> <38972886.C3AB2DE5@syr.edu> <14487.60143.326999.106011@yogi.pc1.uni-duesseldorf.de> Content-Type: text/plain; charset=iso-8859-15 Content-Transfer-Encoding: 8bit Sorry abou t that. Mix up of definitions. Revise the list to mopac6 and mopac7, which are open source regards Deepak "Jochen Küpper" wrote: > Deepak Singh writes: > > > MOPAC97, mopac6, mopac 7. All open source and the latter two are free. Mopac97 > > is relatively inexpensive when bought as part of winmopac from fujitsu. The > > source code is available in all cases. > > Availabilty of source code doesn't automatically mean Open Source ! > "Open Source" puts special needs on the software license, e.g. the > right to distribute modified versions, ... . > See "Open Sources" published by O'Reilly and availabel online. > > Jochen > > -= 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 -- ********************************************************************** Deepak Singh Tel : (315)443 1739 (w) Graduate Student (315)472 9659 (h) Dept. of Chemistry Fax : (315)443 4070 Syracuse University email : desingh@syr.edu 1-014 CST, Syracuse URL : http://web.syr.edu/~desingh NY 13244 "Violence is the last refuge of the incompetent." --- Salvor Hardin ********************************************************************** From chemistry-request@server.ccl.net Wed Feb 2 12:03:57 2000 Received: from balihai.uchicago.edu (balihai.uchicago.edu [128.135.136.49]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA27535 for ; Wed, 2 Feb 2000 12:03:57 -0500 Received: from localhost by balihai.uchicago.edu via SMTP (980427.SGI.8.8.8/931108.SGI.ANONFTP) for id KAA34563; Wed, 2 Feb 2000 10:03:11 -0600 (CST) Date: Wed, 2 Feb 2000 10:03:10 -0600 (CST) From: "Fred P. Arnold" To: chemistry@ccl.net Subject: CCL:Semi-empirical methods/Open Source In-Reply-To: <389847CE.271E63EB@syr.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id MAA27536 > Sorry abou that. Mix up of definitions. > > Revise the list to mopac6 and mopac7, which are open source > regards > > Deepak Actually to echo Jochen's comment, technically, neither of the Mopacs are actually 'open source'; rather they're 'public domain'. The essential (and lawyerly) difference being that you can make derivatives of Mopac6/7 without releasing those changes free back out to the outside world. I can only think of one OpenSource QM program (MPQC, which is gpl'd), though there are certainly other capable programs with pretty relaxed licenses/user-agreements. GAMESS-US, which comes under the relaxed category, has pieces of mopac incorporated, and gives the advantages of access to the symmetry routines and other analysis tools of the parent package. If anyone has other examples, I'd be thrilled to know about them. > > "Jochen Küpper" wrote: > #edited: having the source doesn't mean open source # From chemistry-request@server.ccl.net Wed Feb 2 12:14:31 2000 Received: from kasei.materials.ox.ac.uk (kasei.materials.ox.ac.uk [163.1.64.46]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA27587 for ; Wed, 2 Feb 2000 12:14:28 -0500 Received: from localhost (hfield@localhost) by kasei.materials.ox.ac.uk (8.9.3/8.9.3) with ESMTP id QAA26290 for ; Wed, 2 Feb 2000 16:10:59 GMT X-Authentication-Warning: kasei.materials.ox.ac.uk: hfield owned process doing -bs Date: Wed, 2 Feb 2000 16:10:59 +0000 (GMT) From: Andrew Horsfield X-Sender: hfield@kasei.materials.ox.ac.uk Reply-To: Andrew Horsfield To: Computational Chemistry List Subject: Electrostatic sums Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I am attempting to solve Poisson's equation on an atom centered mesh (such as is used in DMol). It is clear how to do this for a molecule. A solid can be thought of as a periodically repeated molecule. So it is also (almost) clear how to handle solids. The problem is the long ranged nature of the Coulomb interaction. I know how to use the Ewald summation technique for the monopole terms. Do I need to use a corresponding technique for the dipole and quadrupole terms, or can I just use a real space sum? For octupole and above it looks to me like the potential decays fast enough with distance to guarantee convergence using a simple real space summation. Is this correct? Cheers, Andrew +----------------------------------------------------+ Andrew Horsfield e-mail: horsfield@fecit.co.uk FECIT, 2 Longwalk Road, Stockley Park, Uxbridge, Middlesex UB11 1AB, United Kingdom. phone: +44-(0)181-606-4653 FAX: +44-(0)181-606-4422 +----------------------------------------------------+ From chemistry-request@server.ccl.net Wed Feb 2 12:35:16 2000 Received: from rs5.thch.uni-bonn.de (rs5.thch.uni-bonn.de [131.220.44.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA27711 for ; Wed, 2 Feb 2000 12:35:15 -0500 Received: (from bernd@localhost) by rs5.thch.uni-bonn.de (8.8.8/8.8.5) id RAA12248 for chemistry@www.ccl.net; Wed, 2 Feb 2000 17:31:32 +0100 From: Bernd Engels Message-Id: <200002021631.RAA12248@rs5.thch.uni-bonn.de> Subject: orbital energies To: chemistry@server.ccl.net (Computational Chemistry List) Date: Wed, 2 Feb 100 17:31:31 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit hello, I am interested in the definition and usage of orbital energies in DFT. I know the article of Politzer, Qbu-Awwad (TCA 99:83 1998 and of Salzner et al. J.Comp.Chem 18, 1943 (1997) but I have the question if there is anything newer. I will summarize Bernd Engels Inst. für Org. Chemie Universität Würzburg From chemistry-request@server.ccl.net Wed Feb 2 12:46:53 2000 Received: from qtp.ufl.edu (zwart.qtp.ufl.edu [128.227.89.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA27774 for ; Wed, 2 Feb 2000 12:46:52 -0500 Received: from qtp.ufl.edu (ntcrim3 [128.227.192.137]) by qtp.ufl.edu (8.9.1a/8.9.1) with ESMTP id LAA22025; Wed, 2 Feb 2000 11:41:44 -0500 (EST) Message-ID: <38985F2F.42A7C5FC@qtp.ufl.edu> Date: Wed, 02 Feb 2000 11:45:35 -0500 From: Judy Parker Organization: Quantum Theory Project X-Mailer: Mozilla 4.61 [en] (WinNT; U) X-Accept-Language: en MIME-Version: 1.0 To: Gilles Klopman , chemistry@ccl.net, judy parker Subject: Mike Zerner Content-Type: multipart/mixed; boundary="------------E4FC6B06E2F4B8A22CB056FA" This is a multi-part message in MIME format. --------------E4FC6B06E2F4B8A22CB056FA Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Friends, As most of you know, Mike has been fighting cancer since its original occurrence some eight years ago. This last Fall it re-occurred, and ended up being more than he could overcome. After Christmas, he entered the hospital, and for the past week he has been in hospice. Mike died peacefully early this morning. There will be a memorial service for him here in Gainesville in the not too distant future. We will be happy to relay email messages to the family. Please send them to parker@qtp.ufl.edu. Mike's friends and Colleagues at QTP --------------E4FC6B06E2F4B8A22CB056FA Content-Type: text/x-vcard; charset=us-ascii; name="parker.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Judy Parker Content-Disposition: attachment; filename="parker.vcf" begin:vcard n:Parker;Judy tel;fax:352-392-8722 tel;work:Phone: 352-846-1125 x-mozilla-html:FALSE url:http://www.qtp.ufl.edu/~parker/ org:University of Florida;Quantum Theory Project version:2.1 email;internet:parker@qtp.ufl.edu title:Office Manager adr;quoted-printable:;;2308 New Physics Building #92=0D=0AP.O. Box 118435;Gainesville;FL;32611-8435; fn:Judy Parker end:vcard --------------E4FC6B06E2F4B8A22CB056FA-- From chemistry-request@server.ccl.net Wed Feb 2 13:47:30 2000 Received: from igor.wag.caltech.edu (igor.wag.caltech.edu [131.215.33.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA28387 for ; Wed, 2 Feb 2000 13:47:29 -0500 Received: from wag.caltech.edu (octane2 [131.215.33.125]) by igor.wag.caltech.edu (8.9.3/8.9.3) with ESMTP id JAA581273; Wed, 2 Feb 2000 09:41:55 -0800 (PST) Sender: rpm@wag.caltech.edu Message-ID: <38986C63.332A1BB6@wag.caltech.edu> Date: Wed, 02 Feb 2000 09:41:55 -0800 From: "Richard P. Muller" X-Mailer: Mozilla 4.6 [en] (X11; U; IRIX64 6.4 IP30) X-Accept-Language: en MIME-Version: 1.0 To: Lingran Chen , "chemistry@ccl.net" Subject: Re: CCL:References on exact solutions to Schroedinger equations? References: <38979D79.66201E63@mdli.com> <14487.60274.685100.917246@yogi.pc1.uni-duesseldorf.de> <3898442A.494D0E63@fysik.dtu.dk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thomas Bligaard Pedersen wrote: > > > Lingran Chen writes: > > > I'm looking for the references about the mathematically *exact* > > > solutions to Schroedinger equations for any chemical systems. > > > > The only molecules, for which there exists exact analytical solutions, are the > molecular ions of homonuclear diatomics with only one electron: H2(+), He2(3+), > >... > > "Where as the equation for the H atom is separable in sperical polar coordinates, > the equation for the molecule-ion is separable in ellipsoidal coordinates in which > the two nuclei are the foci of the ellipses." > quote P.W.Atkins, Molecular Quantum Chemistry 2nd ed. p 250-251 > An actual derivation is not made in this book, but I have seen one in lecture > notes by Jens Peder Dahl. These might be difficult to obtain, but he is very > helpfull, and can probably direct you to the original references if you contact > him on > > jpd@kemi.dtu.dk > > I hope this helps If you're interested in close-to-exact solutions, I would suggest looking at the papers of Hylleraas or Pekeris for the He atom (I can send you software that reproduces Pekeris' work, if you'd like). I also highly recommend Flugge's _Practical_Quantum_Mechanics_, which has a wide variety of problems solved analytically. Bethe and Jackiw'w _Intermediate_Quantum_Mechanics_ is also quite good for this. -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm From chemistry-request@server.ccl.net Wed Feb 2 13:57:48 2000 Received: from sun0.mpimf-heidelberg.mpg.de (sun0.mpimf-heidelberg.mpg.de [149.217.50.120]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA28464 for ; Wed, 2 Feb 2000 13:57:48 -0500 Received: from [149.217.50.84] (mac40.mpimf-heidelberg.mpg.de [149.217.50.84]) by sun0.mpimf-heidelberg.mpg.de (8.9.3+Sun/8.9.1) with ESMTP id SAA07993; Wed, 2 Feb 2000 18:47:31 +0100 (MET) X-Sender: vkitzing@sun0.MPImF-Heidelberg.mpg.de Message-Id: In-Reply-To: <3898442A.494D0E63@fysik.dtu.dk> References: <38979D79.66201E63@mdli.com> <14487.60274.685100.917246@yogi.pc1.uni-duesseldorf.de> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 2 Feb 2000 18:52:28 +0100 To: Thomas Bligaard Pedersen From: Eberhard von Kitzing Subject: Re: CCL:References on exact solutions to Schroedinger equations? Cc: Lingran Chen , "chemistry@ccl.net" At 15:50 Uhr +0100 02.02.2000, Thomas Bligaard Pedersen wrote: >> Lingran Chen writes: >> > I'm looking for the references about the mathematically *exact* >> > solutions to Schroedinger equations for any chemical systems. >> > >The only molecules, for which there exists exact analytical solutions, are the >molecular ions of homonuclear diatomics with only one electron: H2(+), >He2(3+), >>... > >"Where as the equation for the H atom is separable in sperical polar >coordinates, >the equation for the molecule-ion is separable in ellipsoidal coordinates >in which >the two nuclei are the foci of the ellipses." You may find something in Hund Z Phys 36, 657 (1926) Mulliken J Chem Phys 3, 375 (1935) Coulson Trans Farad Soc 33, 1479 (1937) ========================================================== Eberhard von Kitzing Abteilung Zellphysiologie Max-Planck-Institut fuer Medizinische Forschung Jahnstr. 29 D 69120 Heidelberg Tel: +49 6221 486 467 Germany FAX: +49 6221 486 459 email: vkitzing@mpimf-heidelberg.mpg.de WWW: http://sunny.mpimf-heidelberg.mpg.de/people/vkitzing/ From chemistry-request@server.ccl.net Wed Feb 2 13:54:30 2000 Received: from chem.boisestate.edu (chem10.boisestate.edu [132.178.209.9]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA28440 for ; Wed, 2 Feb 2000 13:54:29 -0500 Received: from chemlab53 (CHEMLAB53.boisestate.edu [132.178.213.119]) by chem.boisestate.edu (8.8.5/8.8.5) with SMTP id KAA09197 for ; Wed, 2 Feb 2000 10:48:34 -0700 Message-Id: <3.0.6.32.20000202110142.00935b90@chem.boisestate.edu> X-Sender: bmoritz@chem.boisestate.edu X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Wed, 02 Feb 2000 11:01:42 -0700 To: chemistry@ccl.net From: Benjamin Joesph Moritz Subject: Swap Space on Unix Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLers, I'm having a problem running more than two MP2 jobs on our system computer with G98. We are using a Digital Unix system with a 533 MHz DEC Alpha. We have 512 MB of physical memory and are using a 1 GB swap (disk) space. My question is, are there any problems with increasing the swap space to say 3-6 GB? When more than two MP2 jobs are running an error message appears saying "out of swap space." Thanks in advance! Ben Moritz Boise State University 1909 Tendoy Dr. Boise, Id 83705 bmoritz@chem.boisestate.edu ph. # 208-433-1579 From chemistry-request@server.ccl.net Wed Feb 2 15:31:09 2000 Received: from umc-mail01.missouri.edu (umc-mail01.missouri.edu [128.206.10.216]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA29055 for ; Wed, 2 Feb 2000 15:31:09 -0500 Received: from [128.206.98.1] (mu-098001.dhcp.missouri.edu [128.206.98.1]) by umc-mail01.missouri.edu with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id 1B2CYTTW; Wed, 2 Feb 2000 13:26:01 -0600 X-Sender: HarrisR@pop.email.missouri.edu Message-Id: In-Reply-To: <3898442A.494D0E63@fysik.dtu.dk> References: <38979D79.66201E63@mdli.com> <14487.60274.685100.917246@yogi.pc1.uni-duesseldorf.de> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 2 Feb 2000 13:27:49 -0600 To: Chemistry From: "Robert E. Harris" Subject: Re: CCL:References on exact solutions to Schroedinger equations? The H2 molecule positive ion solution is discussed on pp. 201-203 of Eyring, Walter, and Kimball's book, "Quantum Chemistry". They refer to work; E. Teller, Z. Physik, 61, 458 (1930), O. Burrau, Kgl. Danske Videnskab. Selskab., 7, 1 (1927), E. Hylleras, Z. Physik, 71, 739 (1931), and G. Jaffe, Z. Physik, 87, 535 (1934). It is also discussed on pp. 134-136 of Pitzer's "Quantum Chemistry". See also pp. 1-40 of Slater's "Quantum Theory of Molecules and Solids, Volume 1, Electronic Structure of Molecules". Slater says quite complete numerical information about the solution is given by D. R. Bates, K. Ledsham, and A. L. Stewart, Phil. Trans. Roy. Soc. London, 246, 215 (1953). One should note that the solution for the ground state is not closed form in terms of elementary transcendental functions. REH Robert E. Harris Phone: 573-882-3274 Fax: 573-882-2754 Department of Chemistry, University of Missouri-Columbia Columbia, Missouri, USA 65211 From chemistry-request@server.ccl.net Wed Feb 2 15:44:15 2000 Received: from umc-mail01.missouri.edu (umc-mail01.missouri.edu [128.206.10.216]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA29127 for ; Wed, 2 Feb 2000 15:44:15 -0500 Received: from [128.206.98.1] (mu-098001.dhcp.missouri.edu [128.206.98.1]) by umc-mail01.missouri.edu with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2650.21) id 1B2CY4NJ; Wed, 2 Feb 2000 13:39:06 -0600 X-Sender: HarrisR@pop.email.missouri.edu Message-Id: In-Reply-To: <3898442A.494D0E63@fysik.dtu.dk> References: <38979D79.66201E63@mdli.com> <14487.60274.685100.917246@yogi.pc1.uni-duesseldorf.de> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 2 Feb 2000 13:40:54 -0600 To: From: "Robert E. Harris" Subject: Re: CCL:References on exact solutions to Schroedinger equations? I neglected Pauling and Wilson's "Introduction to Quantum Mechanics", pp. 327-340 in the Dover reprint. The exact solutions for H2+ ion are of course numerical solutions; these are exact in the sense that the exponential solution for the H atom is exact. The exponential function is well-know and frequently tabulated, while the solutions to the H2 + ion are not familiar. So, some would say the H atom is solved "exactly" while the H2 + ion isn't, but really, is a mutt more of a dog than an Afgan ound jsut because mutts are more familiar? REH Robert E. Harris Phone: 573-882-3274 Fax: 573-882-2754 Department of Chemistry, University of Missouri-Columbia Columbia, Missouri, USA 65211 From chemistry-request@server.ccl.net Wed Feb 2 17:19:50 2000 Received: from schrodinger.com (root@thermidore.schrodinger.com [192.156.98.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA29736 for ; Wed, 2 Feb 2000 17:19:49 -0500 Received: from rose.schrodinger.com (shenkin@rose.schrodinger.com [166.84.149.22]) by schrodinger.com (8.8.5/8.8.5) with ESMTP id MAA21357 for ; Wed, 2 Feb 2000 12:59:35 -0800 Received: from localhost (shenkin@localhost) by rose.schrodinger.com (8.8.5/8.8.5) with ESMTP id PAA25548 for ; Wed, 2 Feb 2000 15:59:26 -0500 X-Authentication-Warning: rose.schrodinger.com: shenkin owned process doing -bs Date: Wed, 2 Feb 2000 15:59:26 -0500 (EST) From: Peter Shenkin To: chemistry@ccl.net Subject: Re: CCL:Swap Space on Unix In-Reply-To: <3.0.6.32.20000202110142.00935b90@chem.boisestate.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, Well, if the jobs are really swapping then you will probably be greatly slowed down by this strategy, but it ought to be harmless from a system point of view. There is also a way to configure DECs to "overcommit" virtual memory. This allows programs which allocate large dataspaces to run, just as long as they don't use all the space they allocate. That is, as long as the part they use fits in memory, the job can run. I don't know whether G98 is careful never to allocate more memory than it needs, but if it sometimes does allocate more than it actually uses, configuring your OS this way would be another way to go. BTW, your Subject: refers to a UNIX question, but in fact the answer differs for different flavors of UNIX. The above is correct for TRU64, AFAIK. Hope this helps, -P On Wed, 2 Feb 2000, Benjamin Joesph Moritz wrote: > Dear CCLers, > > I'm having a problem running more than two MP2 jobs on our system computer > with G98. We are using a Digital Unix system with a 533 MHz DEC Alpha. We > have 512 MB of physical memory and are using a 1 GB swap (disk) space. My > question is, are there any problems with increasing the swap space to say > 3-6 GB? When more than two MP2 jobs are running an error message appears > saying "out of swap space." Thanks in advance! > > Ben Moritz > Boise State University > 1909 Tendoy Dr. > Boise, Id > 83705 > bmoritz@chem.boisestate.edu > ph. # 208-433-1579 > > > > -= 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 > > > > > -- ** Whether the playing field is level depends on the coordinate system. *** ********* Peter S. Shenkin; Schrodinger, Inc.; (201)433-2014 x111 ********* *********** shenkin@schrodinger.com; http://www.schrodinger.com *********** From chemistry-request@server.ccl.net Wed Feb 2 17:20:01 2000 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA29755 for ; Wed, 2 Feb 2000 17:20:01 -0500 From: jamal@chemie.uni-marburg.de Received: from pc15216 (mppp012.ppp.Uni-Marburg.DE [193.174.76.140]) by sg1503.chemie.uni-marburg.de (8.9.3/8.9.2/schn) with ESMTP id WAA13134; Wed, 2 Feb 2000 22:12:42 +0100 (MET) Message-Id: <200002022112.WAA13134@sg1503.chemie.uni-marburg.de> To: Bernd Engels Date: Wed, 2 Feb 2000 22:14:10 +0100 MIME-Version: 1.0 Content-type: text/plain; charset=ISO-8859-1 Subject: Re: CCL:orbital energies CC: chemistry@server.ccl.net Priority: normal In-reply-to: <200002021631.RAA12248@rs5.thch.uni-bonn.de> X-mailer: Pegasus Mail for Win32 (v3.12b) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from Quoted-printable to 8bit by server.ccl.net id RAA29757 Dear Bernd, There was an article in JACS (J. Am. Chem. Soc. 1999, 121, 3414- 3420) titled "What Do the Kohn-Sham Orbitals and Eigenvalues Mean?" by Ralf Stowasser and Roald Hoffman Jamal Uddin Marburg On 2 Feb 00, at 17:31, Bernd Engels wrote: > hello, > I am interested in the definition and usage of > orbital energies in DFT. I know the article > of Politzer, Qbu-Awwad (TCA 99:83 1998 and of Salzner et al. J.Comp.Chem 18, 1943 (1997) > but I have the question if there is anything newer. > > I will summarize > > Bernd Engels > Inst. für Org. Chemie > Universität Würzburg > > > -= 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 > > > > > From chemistry-request@server.ccl.net Wed Feb 2 18:10:53 2000 Received: from franc.ucdavis.edu (franc.ucdavis.edu [169.237.105.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA30147 for ; Wed, 2 Feb 2000 18:10:52 -0500 Received: from kappa.ucdavis.edu (kappa.ucdavis.edu [169.237.38.55]) by franc.ucdavis.edu (8.9.3/8.9.3/IT4.3.1) with ESMTP id OAA12673 for ; Wed, 2 Feb 2000 14:05:42 -0800 (PST) Received: (from lee@localhost) by kappa.ucdavis.edu (8.9.3/UCD4.0.1) id OAA29741 for chemistry@ccl.net; Wed, 2 Feb 2000 14:05:41 -0800 (PST) From: "Eun Joo Lee" Message-Id: <10002021405.ZM29739@kappa.ucdavis.edu> Date: Wed, 2 Feb 2000 14:05:41 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@ccl.net Subject: Off my name from the list Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii To whom it may concern: Hi, My name is EunJoo Lee and I hope somebody can take off my name from the CCL list from now on. Thank you very much. -- _________________________________ \___/ | Eun Joo Lee | \___/ *---________-O O- > Dept. of Chemistry | -O O-________ | ## \Y/ | University of California | \Y/ ### |\_* | ____ #_ | | Davis CA 95616 | | _ ___# | |/|/ |/|/ \_______________________________/ \|\| \|\| W W W W || || W W W W \|/ \|/ \\||// \!/ \|/ \|/ \\||// \!/