From noertema@theochem.tu-muenchen.de Mon Apr 20 11:25:51 1998 Received: from theo1.theochem.tu-muenchen.de for noertema@theochem.tu-muenchen.de by www.ccl.net (8.8.3/950822.1) id KAA06527; Mon, 20 Apr 1998 10:44:34 -0400 (EDT) Received: from theo3.theochem.tu-muenchen.de (theo3.theochem.tu-muenchen.de [129.187.157.6]) by theo1.theochem.tu-muenchen.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id QAA07510 for ; Mon, 20 Apr 1998 16:44:27 +0200 Received: by theo3.theochem.tu-muenchen.de (SMI-8.6/SMI-SVR4) id QAA09707; Mon, 20 Apr 1998 16:44:42 +0200 Date: Mon, 20 Apr 1998 16:44:42 +0200 From: noertema@theochem.tu-muenchen.de (Folke Noertemann) Message-Id: <199804201444.QAA09707@theo3.theochem.tu-muenchen.de> To: chemistry@www.ccl.net Subject: Delocalized internal coordinates X-Sun-Charset: US-ASCII Dear CCl'ers, my question is concerned with the generation of J. Baker's 'Delocalized Internal Coordinates' (J.Baker, A.Kessi and B.Delley, J.Chem.Phys. 105 (1996)). I have implemented them into my optimization code providing also the possibility to generate them from Z-Matrix coordinates as underlying primitive internals. Although this does not make sense from the point of view of performance -delocalized internals are only a linear transformation of Z-Matrix internals and thus the optimization steps are identical- it is practical to compare performance using different initial Hessians. As far as I understand, dihedral angles of 180 MUST be avoided when using delocalized coordinates. In some cases, however, I find it extremely difficult to generate a well-defined Z-Matrix without these angles. The authors in the above reference mention that they use an automatic generation of dummy atoms to handle this situation. Unfortunately I simply cannot find out how to place dummy atoms without ending up with a linearly dependent set of vectors U (which make up the transformation matrix from primitive to delocalized internals). Did anybody else encounter this problem? Thank you very much in advance! Folke Noertemann Lehrstuhl fuer Theoret. Chemie TU Muenchen noertema@theochem.tu-muenchen.de From gaussian.com!moses@lorentzian.com Mon Apr 20 12:08:13 1998 Received: from relay5.UU.NET for gaussian.com!moses@lorentzian.com by www.ccl.net (8.8.3/950822.1) id LAA07062; Mon, 20 Apr 1998 11:21:52 -0400 (EDT) Received: from uucp3.uu.net by relay5.UU.NET with SMTP (peer crosschecked as: uucp3.uu.net [192.48.96.83]) id QQelyb25637; Mon, 20 Apr 1998 11:21:51 -0400 (EDT) Message-Id: Received: from m10.UUCP by uucp3.uu.net with UUCP/RMAIL ; Mon, 20 Apr 1998 11:21:52 -0400 Received: by m10.lorentzian.com; Mon, 20 Apr 1998 11:09:28 -0400 Received: by mousse.gaussian.com; Mon, 20 Apr 1998 09:36:49 -0500 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Gaussian Workshop in San Diego To: CHEMISTRY@www.ccl.net Date: Mon, 20 Apr 1998 09:36:49 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit **************************************************************************** The San Diego Supercomputer Center and Digital Equipment Corporation are pleased to announce: INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: June 2-5, 1998 Location: San Diego Supercomputer Center located at the University of California, San Diego The San Diego Supercomputer Center in conjunction with Digital Equipment Corporation (DEC) are pleased to sponsor "Introduction to Gaussian: Theory and Practice." This workshop will be presented by representatives of Gaussian, Inc. The workshop will cover the full range of methods available in the Gaussian package with emphasis on new methods and features which make Gaussian applicable to an ever widening spectrum of research applications. The workshop is structured to provide an introduction to electronic structure theory as well as a hands-on review for researchers active in the field. The workshop is open to researchers at all levels of academic, government and industrial research. There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions will be available until the building closes. Workshop participants will be provided with use of a DEC workstation to complete exercises, experiment and/or conduct short research topics. The GaussView user interface will be used to perform visualization of results and to facilitate calculation setup. Each workshop participant will also be provided a copy of the lecture notes, a copy of Exploring Chemistry with Electronic Structure Methods, 2nd Edition, and a Gaussian User's Reference. ---------------------------------------------------------------------------- For an Application please contact: Workshop Coordinator Gaussian, Inc. Carnegie Office Park, Bldg. 6 Pittsburgh, PA 15106 Telephone: 412 279 6700 Fax: 412 279 2118 email: info@gaussian.com DEADLINES: Receipt of Registration Materials along with the registration fee must be received by: May 20, 1998. *************************************************************************** From smithja@ucarb.com Mon Apr 20 12:25:51 1998 Received: from hscmg02.hou.ucarb.com for smithja@ucarb.com by www.ccl.net (8.8.3/950822.1) id LAA07090; Mon, 20 Apr 1998 11:27:52 -0400 (EDT) Received: by hscmg02.hou.ucarb.com with Internet Mail Service (5.0.1458.49) id ; Mon, 20 Apr 1998 10:31:51 -0500 Message-ID: From: "Smith JA (Jack)" To: "'Gerd Bruno Rocha'" Cc: "'CCL'" Subject: RE: Atomic STO program Date: Mon, 20 Apr 1998 10:28:09 -0500 X-Priority: 3 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.0.1458.49) Content-Type: text/plain Gerd: If you don't find anything else, I have an old AIM-type program (mainly ANSI66 FORTRAN) that contains a complete atomic GC-UHF calculation as an integral part. It's STO-based, but the basis sets are not built-in (I just keep a copy of the Clementi/Roetti tables nearby). - Jack -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- Jack A. Smith || Union Carbide || Phone: (304) 747-5797 Catalyst Skill Center || FAX: (304) 747-4672 P.O. Box 8361 || S. Charleston, WV 25303 || smithja@ucarb.com -=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- > I would appretiate if you could inform me of a computer program > which is able to compute SCF atomic wavefunctions using > Slater-type-orbitals and/or hydrogen-type-orbitals. > Info on how to download or get it would be of importance. > Thank you very much, > > Gerd > > From beck@Ba.chem.uh.edu Mon Apr 20 13:25:51 1998 Received: from Post-Office.UH.EDU for beck@Ba.chem.uh.edu by www.ccl.net (8.8.3/950822.1) id MAA08498; Mon, 20 Apr 1998 12:55:40 -0400 (EDT) Received: from Ba.Chem.UH.EDU by Post-Office.UH.EDU (PMDF V5.1-10 #18580) with SMTP id <01IW3ASJJ90Y0000CH@Post-Office.UH.EDU> for CHEMISTRY@www.ccl.net; Mon, 20 Apr 1998 11:52:11 CDT Received: by Ba.Chem.UH.EDU (5.65v4.0/1.1.10.5/20Jan97-0426AM) id AA25117; Mon, 20 Apr 1998 11:52:09 -0500 Date: Mon, 20 Apr 1998 11:52:09 -0500 (CDT) From: Brian Beck Subject: CHM:current date/time in title To: charmm-bbs@csir.org (CHARMM LIST) Cc: CHEMISTRY@www.ccl.net (Computational Chemistry List) Message-id: <9804201652.AA25117@Ba.Chem.UH.EDU> MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL24] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Can anyone tell me how to place the current (as of execution) date and/or time into a title. For example, I may want to put the date and time into a coordinate file when I write it out. I know about the "DATE" command, but this just seems to dump only to the output file. Are any variables filled with the date/time that I could use in a "@date" type format. -Brian -- ============================================================== | Brian W. Beck |E-mail Address: beck@uh.edu | | Dept. Chemistry | | | Univ. of Houston |URL: | | 220 Fleming |http://www.chem.uh.edu/www/pettitt/beck | | Houston, TX, USA |VOICE (713) 743-3264 | | 77204-5641 |FAX (713) 743-2709 | ============================================================== From Krys.Radacki@ac.rwth-aachen.de Mon Apr 20 15:26:00 1998 Received: from mail.rwth-aachen.de for Krys.Radacki@ac.rwth-aachen.de by www.ccl.net (8.8.3/950822.1) id OAA10409; Mon, 20 Apr 1998 14:52:51 -0400 (EDT) Received: from Zosia (zosia.dorf.RWTH-Aachen.DE) by mail.rwth-aachen.de (PMDF V5.1-10 #23726) with SMTP id <01IW3T2JZXHQ0001Z1@mail.rwth-aachen.de> for chemistry@www.ccl.net; Mon, 20 Apr 1998 20:35:39 +0200 Date: Mon, 20 Apr 1998 20:34:48 +0200 From: Krzysztof Radacki Subject: G94: Allocation for Geom2 failed solution X-Sender: kradacki@mail.rwth-aachen.de To: chemistry@www.ccl.net Message-id: <3.0.3.32.19980420203448.006995a8@mail.rwth-aachen.de> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Content-type: text/plain; charset="us-ascii" Yesterday I wrote so e-mail >Dear Gaussian users, >for some days I did geometry optimalization in gaussian, and than useing >newzmat program I wrote new file for GIAO calculations. >After reading geometry Gaussian wrote to output z-matrix, tables of bonds >and angles. >Than comes: > >GetSCM: Allocation for Geom2 failed: >Core=538593016 Need=17046 GauSpace=538593016 MaxMem=250 Avail=250. > Error termination via Lnk1e in /rwthfs/SOFTWARE/GAUSSIAN/g94/l202.exe. > Job cpu time: 0 days 0 hours 0 minutes .4 seconds. > File lengths (MBytes): RWF= 1 Int= 0 D2E= 0 Chk= 1 Scr= 1 > >End calculations a re of course stoped. > >The same output I have after any kind of job (for example also for single >point). > >Can sombody explain me what's wrong with my input? > I'd like to thanks all persons who sent me sugestions. Today I found solution. As usually that was my typing mistake. In first line of input I wrote: %mem=100 MB instead of correct %mem=100MB. All problems were due to this space or I hope so, because after removing it program started to work. Probably Gaussian has interpreted this line as 100 of Words (800 bytes), what is certainly not enough for calculations. Once more thanks Krzys Radacki _________________________---------------------------------------------------- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE --- ---------------------------------------------------------------------------- - From beck@Ba.chem.uh.edu Mon Apr 20 16:25:53 1998 Received: from Post-Office.UH.EDU for beck@Ba.chem.uh.edu by www.ccl.net (8.8.3/950822.1) id QAA10925; Mon, 20 Apr 1998 16:01:45 -0400 (EDT) Received: from Ba.Chem.UH.EDU by Post-Office.UH.EDU (PMDF V5.1-10 #18580) with SMTP id <01IW3HCVCP0Q0000CX@Post-Office.UH.EDU> for CHEMISTRY@www.ccl.net; Mon, 20 Apr 1998 15:00:22 CDT Received: by Ba.Chem.UH.EDU (5.65v4.0/1.1.10.5/20Jan97-0426AM) id AA07032; Mon, 20 Apr 1998 15:00:21 -0500 Date: Mon, 20 Apr 1998 15:00:21 -0500 (CDT) From: Brian Beck Subject: CHM:current date/time in title To: CHEMISTRY@www.ccl.net (Computational Chemistry List) Message-id: <9804202000.AA07032@Ba.Chem.UH.EDU> MIME-version: 1.0 X-Mailer: ELM [version 2.4 PL24] Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7bit Sorry, I realized that although I specified CHARMM in the subject line, I was not clear that it was the ability to write the date/time into a CHARMM title structure that I was after. My apologies for the confusion. -Brian -- ============================================================== | Brian W. Beck |E-mail Address: beck@uh.edu | | Dept. Chemistry | | | Univ. of Houston |URL: | | 220 Fleming |http://www.chem.uh.edu/www/pettitt/beck | | Houston, TX, USA |VOICE (713) 743-3264 | | 77204-5641 |FAX (713) 743-2709 | ============================================================== From daizadeh@kappa.ucdavis.edu Mon Apr 20 18:25:52 1998 Received: from kappa.ucdavis.edu for daizadeh@kappa.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id SAA12101; Mon, 20 Apr 1998 18:06:35 -0400 (EDT) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id PAA14185 for CHEMISTRY@www.ccl.net; Mon, 20 Apr 1998 15:06:36 -0700 From: "Iraj Daizadeh" Message-Id: <9804201506.ZM14183@kappa.ucdavis.edu> Date: Mon, 20 Apr 1998 15:06:35 -0700 In-Reply-To: "Iraj Daizadeh" "CCL:G:E=H1 + H2" (Apr 5, 12:40pm) References: <199803221930.OAA05752@alchemy.chem.utoronto.ca> <9804051240.ZM21334@kappa.ucdavis.edu> X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: Biorthogonalization. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Biorthogonalization is a method by which two sets of molecular orbitals are rotated to such an extent that these sets of molecular orbitals are not only orthogonal within themselves but are also pairwise orthogonal to each other. That is, the overlap matrix over the two sets of molecular orbitals is diagonal. Currently, we are rotating these two sets of molecular orbitals by Prosser and Hagstrom fortran code (qcpe255). We are wondering if there are any other groups out there using a similar technique and what success they had with this program or others. As a reminder, the biorthogonalization procedure is an unsymmetrical choleski decomposition. I will summarize (any or) all results. Thanks. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu From qiang@tammy.harvard.edu Mon Apr 20 20:25:56 1998 Received: from tammy.harvard.edu for qiang@tammy.harvard.edu by www.ccl.net (8.8.3/950822.1) id TAA12456; Mon, 20 Apr 1998 19:53:46 -0400 (EDT) Received: from topanga.harvard.edu (topanga [128.103.92.179]) by tammy.harvard.edu (8.8.2/8.8.2) with ESMTP id UAA00416; Mon, 20 Apr 1998 20:02:10 -0400 (EDT) Received: from localhost (qiang@localhost) by topanga.harvard.edu (8.8.2/8.8.2) with SMTP id TAA17538; Mon, 20 Apr 1998 19:49:26 -0400 (EDT) Date: Mon, 20 Apr 1998 19:49:26 -0400 (EDT) From: Qiang Cui Reply-To: Qiang Cui To: Iraj Daizadeh cc: CHEMISTRY@www.ccl.net Subject: Re: CCL:Biorthogonalization. In-Reply-To: <9804201506.ZM14183@kappa.ucdavis.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 20 Apr 1998, Iraj Daizadeh wrote: > Hello. > > Biorthogonalization is a method by which two sets of molecular orbitals are > rotated to such an extent that these sets of molecular orbitals are not only > orthogonal within themselves but are also pairwise orthogonal to each other. > That is, the overlap matrix over the two sets of molecular orbitals is > diagonal. Well, ur description reminds me of the corresponding orbital transformation technique, which has been used to calculate transition properties between two states with different sets of M.O.s. One original paper is the following: B. H. Lengsfield, III, J. A. Jafri, D. H. Phillips, C. W. Bauschlicher, Jr. J.Chem.Phys. 74,6849-6856(1981). The algorithm is implemented in GAMESS, for instance, to calculate transition dipole moments and spin-orbit coupling etc. Another thing, which I might be confused about, is the definition of biorthogonality. I thought that refers to the relationship between the left (bra) and right (ket) eigenvectors of a non-hermitian operator, for instance, the hamiltonian after the similarity transformation in the EOM-CCSD theory : [exp(-T)Hexp(T)]. Here the bra and the ket are not necc. orthogonal among themselves. > -- > Iraj Daizadeh > Department of Chemistry > University of California > One Shields Ave. > Davis, CA 95616-5295 > Phone: 530.754.8695 > Fax: 530.752.8995 > email: daizadeh@kappa.ucdavis.edu > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: daizadeh@kappa.ucdavis.edu > -- Original Sender From: Address: daizadeh@kappa.ucdavis.edu > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > ___________________________________________________________________________ Qiang Cui Dept. of Chem. _ __..-;''`--/'/ /.',-`-. Harvard Univ. (`/' ` | \ \ \\ / / / / .-'/`,_ 12 Oxford St., /'`\ \ | \ | \| // // / -.,/_,'-, Cambridge, MA 02138 /<7' ; \ \ | ; ||/ /| | \/ |`-/,/-.,_,/') (617)-495-8997 / _.-, `,-\,__| _-| / \ \/|_/ | '-/.;.\' (617)-495-1775 `-` f/ ; / __/ \__ `/ |__/ | `-' | -| =|\_ \ |-' | http://euch4m.chem.emory.edu/~qiang __/ /_..-' ` ),' // ((__.-'((___..-'' \__.' 65 Dane Street Somerville, MA 02143 (617)-623-5123 __________________________________________________________________________ From hocquet@rip.ens-cachan.fr Sat Apr 18 02:25:17 1998 Received: from ariane.ens-cachan.fr for hocquet@rip.ens-cachan.fr by www.ccl.net (8.8.3/950822.1) id CAA27095; Sat, 18 Apr 1998 02:16:10 -0400 (EDT) Received: from nemo.rip.ens-cachan.fr (nemo.rip.ens-cachan.fr [138.231.46.2]) by ariane.ens-cachan.fr (8.8.8/jtpda-5.1) with ESMTP id IAA12950 for ; Sat, 18 Apr 1998 08:16:11 +0200 (MET DST) Received: from el-de-alexandre (pppA1.ens-cachan.fr [138.231.176.240]) by nemo.rip.ens-cachan.fr (8.8.5/jtpda-5.2) with ESMTP id IAA22798 for ; Sat, 18 Apr 1998 08:09:38 +0200 (MET DST) Message-Id: <199804180609.IAA22798@nemo.rip.ens-cachan.fr> Reply-To: From: "Alexandre Hocquet" To: Subject: Molecular mechanics in chemistry/Mecanique moleculaire en chimie/Mecanica molecular en quimica Date: Tue, 14 Apr 1998 14:29:55 +0200 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1161 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, I once again take advantage of the CCL to make a census in our computational community on the subject of molecular mechanics and its applications.I would like to have an idea of what fields of molecular chemistry are interested by the use of molecular mechanics. By molecular chemistry, i mean NOT biomolecular (which, of course, removes the most part of MM) and NOT material science nor polymers. That is to say, i would like to know if in 1998, Molecular mechanics as a tool is of relevant interest for, say, synthetic organic or inorganic chemists, supramolecular chemists, or physical chemists. So, if you are such a chemist, and feel molecular mechanics is a useful tool for you, that can do things that any quantum method cant do, i would greatly appreciate your answering me which uses are relevant for your speciality in a short message. I would be happy to summarize it to the list if there is sufficient interest. Chers CCLeurs, je profite une fois de plus de la CCL pour faire un sondage a l'interieur de la communaute sur la mecanique moleculaire et ses applications. Mon but est d'avoir une idee de quels domaines de la chimie moleculaire sont interesses par la mecanique moleculaire. Par chimie moleculaire j'entends PAS le domaine des biomolécules (qui en est certainement pourtant le plus friand) et non plus la chimie des matériaux ou des polymeres. C'est a dire que j'aimerais savoir si la mecanique moleculaire en 1998 a un interet pour, par exemple, le chimiste organicien, inorganicien, supramoléculaire ou pour la chimie physique. Donc, si vous etes un chimiste de ce genre, et que vous pensez que la mecanique moleculaire est un outil utile, qui peut faire des choses qu'aucune methode quantique ne peut faire, je serais tres heureux de recevoir votre courte reponse m'indiquant quelles utilisations vous en faites dans votre specialite. Je ferai un resume dans la CCL si il y a suffisament de reponses. Estimados CCLeros, Aprovecho una vez mas la CCL para hacer una encuesta dentro de la communidad computacional a proposito de mecanica molecular y de sus aplicaciones. Mi meta es tener una idea de los campos de la quimica molecular interesados por mecanica molecular. Por quimica molecular, entiendo NO biomoleculas (aunque sea el campo principal de MM) NI TAMPOCO quimica de los materiales o polimeros. Es decir, quisiera saber si la mecanica molecular, en 1998, tiene interes para, por ejemplo, el quimico organico, inorganico o supramolecular, o para la quimica fisica. Entonces, si es Ud un quimico de este tipo, y piensa Ud que la mecanica molecular representa una herramienta util, que puede hacer cosas que ningun metodo cuantico puede hacer, le agradeceria mucho su breve contesta indicandome cuales utilisaciones Ud hace en su specialidad. Hare un resumen en la CCL si encuentro suficiente interes. Alexandre Hocquet hocquet@rip.ens-cachan.fr