From chemistry-request@server.ccl.net Mon Jun 11 02:35:40 2001 Received: from mail2.zrz.tu-berlin.de ([130.149.4.14]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5B6Ze503680 for ; Mon, 11 Jun 2001 02:35:40 -0400 Received: from mailszrz.zrz.tu-berlin.de ([130.149.4.11]) by mail2.zrz.tu-berlin.de with esmtp (exim-3.22) id 159LIZ-0000Ar-00; Mon, 11 Jun 2001 08:35:39 +0200 Received: from natrium.chem.tu-berlin.de ([130.149.42.210]) by mailszrz.zrz.tu-berlin.de with esmtp (exim-3.22) id 159LIY-0007Im-00; Mon, 11 Jun 2001 08:35:38 +0200 Mime-Version: 1.0 X-Sender: chwu0531@mailszrz.zrz.tu-berlin.de (Unverified) Message-Id: In-Reply-To: <200106100158.f5A1wVC26991@curl.gkcl.yorku.ca> References: <200106100158.f5A1wVC26991@curl.gkcl.yorku.ca> Date: Mon, 11 Jun 2001 08:35:37 +0200 To: Wai-To Chan From: Christoph van =?iso-8859-1?Q?W=FCllen?= Subject: Re: CCL:phase information/orbitals question Cc: chemistry@ccl.net Content-Type: text/plain; charset="us-ascii" ; format="flowed" > > Mathematically the phase information of the molecular orbitals >in a wavefunction is removed in its transformation to a electron >probability density function. Well, *mathematically* there are no orbitals, just an n-electron wavefunction. Seems to be a pointless debate. -- +---------------------------------+-------------------------------------+ | Prof. Christoph van Wullen | Tele-Phone (+49) (0)30 314 27870 | | Technische Universitat Sekr. C3 | Tele-Fax (+49) (0)30 314 23727 | | Strasse des 17. Juni 135 | eMail | | D-10623 Berlin, Germany | Christoph.vanWullen@TU-Berlin.De | +---------------------------------+-------------------------------------+ From chemistry-request@server.ccl.net Mon Jun 11 04:48:47 2001 Received: from gatekeeper.bnfl.co.uk ([193.35.7.249]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5B8mj514744 for ; Mon, 11 Jun 2001 04:48:46 -0400 Received: by gatekeeper.bnfl.co.uk; id JAA10066; Mon, 11 Jun 2001 09:46:27 +0100 (BST) From: Received: from ant008-mailsweeper(10.128.8.60) by gatekeeper.bnfl.co.uk via smap (3.2) id xma010006; Mon, 11 Jun 01 09:46:15 +0100 Received: from ASN027.bnfl.com (unverified) by ant008.spr.bnfl.com (Content Technologies SMTPRS 4.1.5) with ESMTP id for ; Mon, 11 Jun 2001 09:39:26 +0100 Received: from BNotesMTA1.sell.bnfl.com ([10.30.1.149]) by ASN027.bnfl.com (8.8.5/8.8.5) with SMTP id JAA24449 for ; Mon, 11 Jun 2001 09:43:52 +0100 (BST) Received: by BNotesMTA1.sell.bnfl.com(Lotus SMTP MTA v4.6.7 (934.1 12-30-1999)) id 00256A68.0035C2DD ; Mon, 11 Jun 2001 09:47:12 +0000 X-Lotus-FromDomain: BNFL To: CHEMISTRY@ccl.net Message-ID: <00256A68.0035C275.00@BNotesMTA1.sell.bnfl.com> Date: Mon, 11 Jun 2001 09:47:38 +0000 Subject: Re: Use of 3D crystal data in MOPAC2000 Mime-Version: 1.0 Content-type: text/plain; charset=us-ascii Content-Disposition: inline Hi there, sorry I should have been clearer, the crystal data I wish to convert is NOT molecular - the structures I have are inorganic ionic materials - not polymers - therefore I have (a lot of) crystal files with space group information/ lattice vectors and either partial or cartesian coordinates. Have Makpol, but it is really little help if you have a lot of structures you want to transfer, as you have to write each structure into a Makpol input file to use it to make the conversion. Would like something which will take any form of periodic structure file, and convert it to a form that can be modified for use in MOPAC2000. Hope this makes more sense. Scott From chemistry-request@server.ccl.net Mon Jun 11 09:01:24 2001 Received: from ne059.cm.utexas.edu ([146.6.145.59]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5BD1O524376 for ; Mon, 11 Jun 2001 09:01:24 -0400 Received: from eeyore.cm.utexas.edu (ne057.cm.utexas.edu [146.6.145.57]) by ne059.cm.utexas.edu (8.10.2/8.10.2) with ESMTP id f5BCha611261; Mon, 11 Jun 2001 07:43:36 -0500 Message-ID: <3B24C006.311AE05C@eeyore.cm.utexas.edu> Date: Mon, 11 Jun 2001 07:56:38 -0500 From: "Isaac B. Bersuker" Organization: The University of Texas at Austin X-Mailer: Mozilla 4.77 [en] (Windows NT 5.0; U) X-Accept-Language: en MIME-Version: 1.0 To: Wai-To Chan Subject: Re: CCL:phase information/orbitals question References: <200106100158.f5A1wVC26991@curl.gkcl.yorku.ca> Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit There are, indeed, some methods that allow one to (indirectly) recover information about the phase of the wavefunction. The problem is related to several phenomena. For references see, e.g., the Berry phase problem. You can find many references to this topic in my just published review on the Jahn-Teller Effect (Chemical Reviews, 2001, 101, 1067-1114). Regards Isaac Bersuker Wai-To Chan wrote: > <<<<<< > At the risk of re-opening the debate on the observation of orbitals, > > I recently had a communication informing me that several experiments > have provided phase information involving electrons in atoms and > molecules and that this can be regarded as evidence for wavefunctions > as opposed to electron density. > > I wonder if anyone has any views on this and/or whether they might > provide examples of this kind of work. > > eric scerri > >>>>>>>>>>> > > I suppose you were saying phase information can be recovered from > measurement of electron distribution according to some reports. > > Mathematically the phase information of the molecular orbitals > in a wavefunction is removed in its transformation to a electron > probability density function. > Two functions of electron density for the interpretation of > molecular structure and reactivities I know of are the Bader Laplacian and the > one-electron potential. Both functions are capable of prediction of > such molecular properties as lone-pair locations without any reference to MOs. > But the phase information of the HOMO is missing > in the Laplacian (a point noted in Bader's book) and the > one-electron potential. So you still have to turn to the MO > theory for the interpretation and prediction of systems such as > pericyclic reactions. > > There are other approaches to description of chemical > reactivities like Fukui functions and Politzer's local ionization > function that might recover other properties in the electron > density. > > On a related note I recall that a few weeks ago you were asking > for suggestions of material on philosophical treatise of density > functional theory. A perhaps useful paper for your purpose I can think > of is the one by Richard Bader published about 3 years ago in the > international journal of quantum chemistry. It has a title > like "the short-sighted nature of DFT theory". The exact title could > differ from it quite a bit. > > Wai-To Chan > > -= 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 -- Dr. Isaac B. Bersuker Institute for Theoretical Chemistry Department of Chemistry & Biochemistry The University of Texas at Austin Austin, TX 78712 Phone: (512) 471-4671 Fax: (512) 471-8696 E-mail: bersuker@eeyore.cm.utexas.edu From chemistry-request@server.ccl.net Mon Jun 11 13:31:43 2001 Received: from franck.pc.Uni-Koeln.DE (IDENT:news@[134.95.49.83]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5BHVh530657 for ; Mon, 11 Jun 2001 13:31:43 -0400 Received: (from news@localhost) by franck.pc.Uni-Koeln.DE (8.8.7/8.8.7) id TAA04256 for CHEMISTRY@ccl.net; Mon, 11 Jun 2001 19:31:42 +0200 To: CHEMISTRY@ccl.net From: Johannes Weber Newsgroups: local.CCL Subject: G98: How to calculate excited singlet states with ROHF ? Date: 11 Jun 2001 19:31:41 +0200 Organization: Physikalische Chemie Universitaet Koeln Lines: 25 Sender: weber@franck.pc.Uni-Koeln.DE Message-ID: NNTP-Posting-Host: localhost Mime-Version: 1.0 (generated by tm-edit 7.108) Content-Type: text/plain; charset=US-ASCII X-Newsreader: Gnus v5.6.45/XEmacs 20.4 - "Emerald" Xref: franck.pc.Uni-Koeln.DE local.CCL:8956 Dear CCL members, I have a Gaussian 98 related question: (How) is it possible to do calculations on excited singlet states different from the ground state symmetry with the restricted open shell method ? There is no problem with this for triplet states since there must be at least two unpaired electrons in different MOs and one can change these MOs by guess=alter. Alas, for the singlets the program always seems to follow the aufbau principle resulting in a closed shell system. Is anybody aware of a workaround? Thanks in advance, :-)ohannes. PS: On demand I will summarize the answers. ---------------------------------------------------------------------- | Johannes Weber | Email: | | Universitaet zu Koeln | Johannes.Weber@uni-koeln.de | | Institut fuer Physikalische Chemie | tel: 0049-(0)221-470-4816 | | Luxemburger Str. 116 | fax: 0049-(0)221-470-5144 | | 50939 Koeln | | ---------------------------------------------------------------------- From chemistry-request@server.ccl.net Mon Jun 11 09:37:51 2001 Received: from mel.ruc.dk ([130.225.220.27]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5BDbo525374 for ; Mon, 11 Jun 2001 09:37:50 -0400 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 PAA09226; Mon, 11 Jun 2001 15:37:50 +0200 (MET DST) 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 PAA22949; Mon, 11 Jun 2001 15:18:07 +0200 (MEST) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.44); 11 Jun 01 15:37:50 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.44); 11 Jun 01 15:37:47 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: Christoph van W^nllen , chemistry@ccl.net Date: Mon, 11 Jun 2001 15:37:38 +0100 Subject: Re: CCL:phase information/orbitals question Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <12BC41EE5758@virgil.ruc.dk> Christoph van Wuellen: > > Mathematically the phase information of the molecular orbitals > >in a wavefunction is removed in its transformation to a electron > >probability density function. > > Well, *mathematically* there are no orbitals, just an n-electron > wavefunction. Seems to be a pointless debate. -- I assume you mean *physically*, instead of *mathematically*? 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://virgil.ruc.dk/~jsl/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Mon Jun 11 16:27:35 2001 Received: from postoffice.mail.cornell.edu ([132.236.56.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5BKRY502123 for ; Mon, 11 Jun 2001 16:27:34 -0400 Received: from cornell.edu (sweet1.foodsci.cornell.edu [132.236.147.65]) by postoffice.mail.cornell.edu (8.9.3/8.9.3) with ESMTP id QAA02952; Mon, 11 Jun 2001 16:27:33 -0400 (EDT) Sender: dwood@cornell.edu Message-ID: <3B25256D.2FEF63B0@cornell.edu> Date: Mon, 11 Jun 2001 16:09:17 -0400 From: "Dr. Richard L. Wood" X-Mailer: Mozilla 4.75C-SGI [en] (X11; I; IRIX 6.5 IP32) X-Accept-Language: en MIME-Version: 1.0 To: "chemistry@ccl.net" Subject: Re: CCL:phase information/orbitals question References: <12BC41EE5758@virgil.ruc.dk> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Jens Spanget-Larsen wrote: > Christoph van Wuellen: > > > > Mathematically the phase information of the molecular orbitals > > >in a wavefunction is removed in its transformation to a electron > > >probability density function. > > > > Well, *mathematically* there are no orbitals, just an n-electron > > wavefunction. Seems to be a pointless debate. -- > > I assume you mean *physically*, instead of *mathematically*? > > Yours, Jens >--< > Hi Dr. Larsen I think he means that the idea of an orbital is NOT a mathematical concept, but a "physical", i.e. from a physics point of view, concept. Richard -- Richard L. Wood, Ph. D. Physical/Computational Chemist Post-doctoral Associate Cornell University, Ithaca, NY 14853 From chemistry-request@server.ccl.net Sun Jun 10 17:49:39 2001 Received: from mtiwmhc23.worldnet.att.net ([204.127.131.48]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f5ALnd528660 for ; Sun, 10 Jun 2001 17:49:39 -0400 Received: from daveg.fsba.com ([12.81.194.238]) by mtiwmhc23.worldnet.att.net (InterMail vM.4.01.03.16 201-229-121-116-20010115) with ESMTP id <20010610214933.MZZX1777.mtiwmhc23.worldnet.att.net@daveg.fsba.com>; Sun, 10 Jun 2001 21:49:33 +0000 Message-Id: <5.0.2.1.0.20010610144410.023d6bc0@12.17.172.66> X-Sender: davidgallagher@12.17.172.66 X-Mailer: QUALCOMM Windows Eudora Version 5.0.2 Date: Sun, 10 Jun 2001 14:51:40 -0700 To: From: David Gallagher Subject: CCL:Use of 3D crystal data in MOPAC2000 Cc: CHEMISTRY@Ccl.Net In-Reply-To: <00256A65.00383AFC.00@BNotesMTA1.sell.bnfl.com> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed There is a program called MAKPOL that was written by Jimmy Stewart (the author of MOPAC) to do the kinds of things that you are trying to do. Schrodinger Inc. (www.schrodinger.com) should be able to provide you with a copy as they sell and support MOPAC 2000. David Gallagher CAChe Group, Fujitsu At 10:14 AM 6/8/01 +0000, scott.l.owens@bnfl.com wrote: >Hi there, > >I am currently struggling with MOPAC2000 with input of data from a periodic >model. Is anyone aware of a package or script that will convert a standard 3D >periodic model format (such as .xyz, .car, xtl, etc) into a data set that >can be >transferred into a MOPAC input file. I have a lot of fairly similar (periodic) >structures that I wish to use, and whilst MOPAC2000 claims to have periodic >functionality it is very user-unfriendly in this regard. > >Scott Owens >BNFL R&T >slo1@bnfl.com