From wdi@TORVS.CCC.Uni-Erlangen.DE Thu Oct 30 07:34:57 1997 Received: from enar.organik.uni-erlangen.de for wdi@TORVS.CCC.Uni-Erlangen.DE by www.ccl.net (8.8.3/950822.1) id GAA19444; Thu, 30 Oct 1997 06:46:29 -0500 (EST) Received: from wtewael (wtewael.organik.uni-erlangen.de) by enar.organik.uni-erlangen.de with SMTP id AA23695 for chemistry@www.ccl.net (5.65c/IDA-1.4.4/bs-02); Thu, 30 Oct 1997 12:34:16 +0100 Received: (from wdi@localhost) by wtewael (950413.SGI.8.6.12/950213.SGI.AUTOCF) id MAA11787; Thu, 30 Oct 1997 12:32:56 +0100 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9710301232.ZM11785@eros.ccc.uni-erlangen.de> Date: Thu, 30 Oct 1997 12:32:54 +0000 In-Reply-To: Yongxing Liu "CCL:Algorithm to build 3D molecule" (Oct 29, 11:54) References: <2.2.32.19971029165430.006a688c@mail.wesleyan.edu> Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: Yongxing Liu Subject: Re: CCL:Algorithm to build 3D molecule Cc: chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit On Oct 29, 11:54, Yongxing Liu wrote: > Subject: CCL:Algorithm to build 3D molecule > Dear CCLers, > > I am looking for algorithms to build 3D coordinates of small molecules for > further refinement. The inputs are atomic element > type(H,C,N,O,etc),connectivity and bond order only. The output will be the > 3D coordinates for each atom. > > Any information will be(Published papers, Web refernece etc.) appreciated! > > Thanks a lot in advance. > > Yongxing Liu > Department of Chemistry > Wesleyan University > Middletown CT 06459 > Try http://www2.organik.uni-erlangen.de/services/3d.html This is the demo site of the CORINA program which precisely does what you want. >-- End of excerpt from Yongxing Liu -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu From ccl@www.ccl.net Mon Oct 27 11:38:38 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA25604; Mon, 27 Oct 1997 10:46:12 -0500 (EST) Received: from emma.ruc.dk for jsl@virgil.ruc.dk by bedrock.ccl.net (8.8.6/950822.1) id KAA07471; Mon, 27 Oct 1997 10:46:12 -0500 (EST) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by emma.ruc.dk (8.8.5/8.8.5) with ESMTP id QAA13025; Mon, 27 Oct 1997 16:52:04 +0100 (MET) Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 27 Oct 97 16:46:28 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 27 Oct 97 16:46:20 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: Per-Ola Norrby , chemistry@ccl.net Date: Mon, 27 Oct 1997 16:46:17 +0100 Subject: CCL:PCM calculations.. Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <2FF4A2122B9@virgil.ruc.dk> Kaere Per-Ola Norrby, jeg har med stor interesse laest dit svar til Qiang Cui vedroerende forskellige PCM-varianter. Der refereres bl.a. til PCM/DIR af Tomasi et al. "in a recent CPL paper". Denne artikel har undgaaet min opmaerksomhed, ligesom jeg heller ikke har set SCIPCM-artiklen af Frisch et al. Jeg er bekendt med IPCM-arbejdet fra J.Phys.Chem. 100, 16098 (1996) hvor der refereres til en fremtidig SCIPCM-artikel, og jeg kender PCM, IPCM, og SCIPCM fra Gaussian 94. Kan jeg bede dig om at oplyse mig literaturreferencerne til Tomasi's og Frisch's nye arbejder? Mvh, 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.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From MAILER-DAEMON@www.ccl.net Mon Oct 27 21:33:40 1997 Received: from quantum for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.8.3/950822.1) id VAA28153; Mon, 27 Oct 1997 21:04:17 -0500 (EST) Received: by quantum (950413.SGI.8.6.12/940406.SGI) for chemistry@www.ccl.net id VAA16082; Fri, 6 Jun 1997 21:03:07 -0500 From: "Victor H. Uc" Message-Id: <9706062103.ZM16080@quantum.uam.mx> Date: Fri, 6 Jun 1997 21:03:06 +0000 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: CCL:Radicals Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear All, Could someone give me any references for calculated reaction paths of radical reactions? Some other keywords could be; doublets and OH radical additions. Thank you very much in advance! -- ================================================================= Victor Hugo Uc Rosas Universidad Autonoma Metropolitana Depto. de Quimica Unidad Iztapalapa Area de Quimica Cuantica Mexico http://quantum.uam.mx/~uc/ ================================================================= From ccl@www.ccl.net Tue Oct 28 04:33:35 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id EAA00386; Tue, 28 Oct 1997 04:15:31 -0500 (EST) Received: from labrador.scs.uiuc.edu for slawek@alchmist.scs.uiuc.edu by bedrock.ccl.net (8.8.6/950822.1) id EAA05002; Tue, 28 Oct 1997 04:15:29 -0500 (EST) Received: from piglet (piglet.scs.uiuc.edu [130.126.227.130]) by labrador.scs.uiuc.edu (AIX4.2/UCB 8.7/8.7) with SMTP id DAA19126; Tue, 28 Oct 1997 03:08:28 -0600 (CST) Message-Id: <199710280908.DAA19126@labrador.scs.uiuc.edu> From: "Slawomir Janicki" To: "CCL" Cc: "Peter A. Petillo" Subject: Relativistic correction for lanthanides Date: Tue, 28 Oct 1997 03:17:18 -0600 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1008.3 X-MimeOle: Produced By Microsoft MimeOLE Engine V4.71.1008.3 Hi We are trying to run some SCF geometry optimizations with lanthanide ions using all-electron basis sets. When should we apply the relativistic correction? At the end of the run or at each SCF cycle? What is the best way to do it? We have access to GAMESS and GAUSSIAN. Thanks for any help. Slawek Janicki slawek@alchmist.scs.uiuc.edu From johnw@msi.com Tue Oct 28 12:33:41 1997 Received: from bioc1.msi.com for johnw@msi.com by www.ccl.net (8.8.3/950822.1) id LAA02468; Tue, 28 Oct 1997 11:36:47 -0500 (EST) Received: by bioc1.msi.com (5.64/0.0) id AA17742; Tue, 28 Oct 97 08:37:24 -0800 Received: from mica.msi.com(146.202.6.217) by bioc1.msi.com via smap (V2.0) id xma017738; Tue, 28 Oct 97 08:37:13 -0800 Received: from johnw-pc.msi.com by mica.msi.com.msi.com (4.1/SMI-4.1) id AA04818; Tue, 28 Oct 97 08:44:04 PST Message-Id: <3.0.32.19971028083958.006aadec@146.202.6.217> X-Sender: johnw@146.202.6.217 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 28 Oct 1997 08:39:58 -0800 To: chemistry@www.ccl.net From: John Wintersteen Subject: CCL: Free trail version of WebLab ViewerPro Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Evaluation copies of Molecular Simulation's WebLab ViewerPro 3.0 are now available from MSI's web site. With WebLab ViewerPro you can sketch molecular structures, optimize geometries using energy minimization, view 3D models in a wide variety of display styles, compute molecular surfaces, and communicate results through email, OLE embedding, or Web pages. The trail version can be downloaded from: http://www.msi.com/weblab/ Regards, John Wintersteen Product Manager, WebLab Viewer Products Molecular Simulations From giesen@mozart.rl.kodak.com Tue Oct 28 14:33:51 1997 Received: from kodakr.kodak.com for giesen@mozart.rl.kodak.com by www.ccl.net (8.8.3/950822.1) id OAA03284; Tue, 28 Oct 1997 14:03:10 -0500 (EST) Received: from mail.rl.kodak.com by kodakr.kodak.com with SMTP id AA19785 (5.67b/IDA-1.5 for ); Tue, 28 Oct 1997 14:00:32 -0500 Received: from mozart.rl.kodak.com by mail.rl.kodak.com (8.8.3/1.1.10.5/17Jan97-0515PM) id OAA19153; Tue, 28 Oct 1997 14:15:14 -0500 (EST) Received: from bach (bach.rl.kodak.com [150.220.76.38]) by mozart.rl.kodak.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id OAA01349; Tue, 28 Oct 1997 14:03:33 -0500 Sender: giesen@kodak.com Message-Id: <34563705.41C6@mozart.rl.kodak.com> Date: Tue, 28 Oct 1997 14:03:33 -0500 From: David Giesen Organization: Eastman-Kodak X-Mailer: Mozilla 3.0 (X11; I; IRIX 6.2 IP22) Mime-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Web-based molecule builder Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Has anyone out there developed a 3-D, web-based molecule builder (not just a viewer)? A search of the CCL archives (thanks Jan!) turned up Molecule_Builder_1.0.java, but that is only 2-D. I've also searched the web extensively with no luck. I'd be happy to hear from any one who has undertaken or has plans to undertake this project. I am familiar with WebLab Plus from the MSI people. If there is interest, I'll summarize any results to the list - Thanks - Dave Giesen giesen@kodak.com From vincep@nuvision3d.com Thu Oct 30 15:34:10 1997 Received: from mail.easystreet.com for vincep@nuvision3d.com by www.ccl.net (8.8.3/950822.1) id OAA24038; Thu, 30 Oct 1997 14:58:35 -0500 (EST) Received: from nuvision3d.com (mail.nuvision3d.com [206.103.36.73]) by mail.easystreet.com (8.8.7/8.8.7) with SMTP id LAA27160 for ; Thu, 30 Oct 1997 11:58:21 -0800 (PST) Message-Id: <199710301958.LAA27160@mail.easystreet.com> Date: Thu, 30 Oct 97 11:40:34 -0800 From: "Vince Power" Subject: New Product: Affordable 3D Stereo Sender: "Vince Power" To: "'chemistry@www.ccl.net'" MIME-Version: 1.0 *NEW STEREO PRODUCT* Whether you are performing docking studies of drug molecules in a biological receptor, designing new catalysts, analyzing polymers or characterizing crystals, the ability to visualize in true 3D is a critical tool to make more sense of complex data and understand chemical processes. A new product from NuVision, the 21MX Stereoscopic 3D Monitor, makes this technology affordable and easy to use. The 21MX monitor is the highest quality stereoscopic viewing system available for computational chemistry and molecular modeling specialists. With its high speed, fully integrated liquid crystal pi-cell stereoscopic modulator, this 21" color monitor is ideally suited for visualizing large complex molecules such as proteins, inorganics and polymers in true 3D. Using the top-rated Mitsubishi Diamond Pro monitor, the 21MX works with all of today's stereo-ready workstations, PCs and software. The 21MX monitor works in tandem with NuVision's polarized stereoscopic viewing glasses; no other devices are needed. Designed for comfort and convenience, these featherweight glasses can be worn for hours on end with no eyestrain. The NuVision 21MX carries an attractive list price of $4295. Academic discounts are available to academic researchers and educators. 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Toll free: 1-800-920-9327 * * 1815 NW169th Place vincep@nuvision3d.com * * Beaverton, OR 97006 www.nuvision3d.com * ******************************************************* From gaussian.com!moses@lorentzian.com Thu Oct 30 15:40:21 1997 Received: from relay7.UU.NET for gaussian.com!moses@lorentzian.com by www.ccl.net (8.8.3/950822.1) id OAA23860; Thu, 30 Oct 1997 14:39:45 -0500 (EST) Received: from uucp2.UU.NET by relay7.UU.NET with SMTP (peer crosschecked as: uucp2.UU.NET [192.48.96.40]) id QQdnnq12354; Thu, 30 Oct 1997 14:39:31 -0500 (EST) Message-Id: Received: from m10.UUCP by uucp2.UU.NET with UUCP/RMAIL ; Thu, 30 Oct 1997 14:39:30 -0500 Received: by m10.lorentzian.com; Thu, 30 Oct 1997 14:31:51 -0500 Received: by mousse.gaussian.com; Thu, 30 Oct 1997 12:27:16 -0500 From: gaussian.com!moses@lorentzian.com (David Moses) Subject: Workshop: Quantum Chemistry in the Chemical Process Industry To: CHEMISTRY@www.ccl.net Date: Thu, 30 Oct 1997 12:27:16 -0500 (EST) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Quantum Chemistry for Engineers and Chemists in the Chemical Process Industry Date: January 6-9, 1998 Location: University of Houston Houston, Texas State of the art electronic structure methods and main stream chemical process industry (CPI) applications are converging at a rapid pace. Computational models now have the accuracy and reliability to predict physical properties at costs and time frames competitive with experimental approaches. This course will lay out the methods of electronic structure theory and describe how to extract physical properties from calculations. While this workshop is oriented to chemical engineering topics, we encourage you to consider sending chemist/chemical engineer teams to gain optimal benefit. The University of Houston has agreed to host this workshop sponsored by the National Computational Science Alliance (NCSA) NSF PACI program and Silicon Graphics Computer Systems. This workshop is tuned to address the needs of researchers in the chemical process industry who want to add electronic structure methods to their arsenal of research tools. Instructors: Dr. Michael J. Frisch Gaussian, Inc. Prof. Phillip R. Westmoreland Univ. of Massachusetts, Amherst Prof. Matthew Neurock Univ. of Virginia Dr. Douglas J. Fox Gaussian, Inc. Tentative Agenda Topics: Computational Chemistry: A CPI Perspective Introduction to Electronic Structure Theory Predicting Thermodynamics with Model Chemistries Geometry Optimization Techniques Electron Correlation Methods Density Functional Theory Methods Theoretical Methods for Optical and UV Spectra Predicting Molecular Properties Continuum Models for Solvation Case Studies: Electronic Structure Methods in Process Design : Model Assessment for Physical Properties 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 an SGI workstation to complete exercises, experiment and/or conduct short research topics. Each workshop participant will also be provided a copy of the lecture notes, a copy of Exploring Chemistry with Electronic Structure Methods (2nd Ed.) and a copy of the Gaussian 94 User's Reference. For Application please contact: Workshop Coordinator Gaussian, Inc. Carnegie Office Park Bldg. 6, Suite 230 Pittsburgh, PA 15106 USA Additional information can be obtained from Telephone: (412) 279-6700 Fax: (412) 279-2118 Email: info@gaussian.com COST: $250.00 per person. Attendees will be responsible for their own meals and lodging. A list of hotels will be provided in the registration materials. DEADLINES: Receipt of Registration Materials: Nov. 26th, 1997 This notice is sent without warranty of any kind, expressed or implied by Gaussian, Inc. or NCSA. Gaussian is a trademark of Gaussian, Inc. **************************************************************************** From rschmid@germanium.chem.ucalgary.ca Thu Oct 30 16:34:12 1997 Received: from germanium.chem.ucalgary.ca for rschmid@germanium.chem.ucalgary.ca by www.ccl.net (8.8.3/950822.1) id QAA24397; Thu, 30 Oct 1997 16:07:56 -0500 (EST) From: Received: by germanium.chem.ucalgary.ca (AIX 4.1/UCB 5.64/4.03) id AA14884; Thu, 30 Oct 1997 13:46:50 -0700 Date: Thu, 30 Oct 1997 13:46:50 -0700 Message-Id: <9710302046.AA14884@germanium.chem.ucalgary.ca> Subject: f90 for LINUX To: chemistry@www.ccl.net Cc: rschmid@germanium.chem.ucalgary.ca Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Md5: nO6cf/+lcqMkzIs/MZrA/A== Dear Netters: I guess this has been an issue before. But probably the situation has changed in the meantime. We need an f90 compiler for LINUX. Is there any alternative to NAG (Free or comercial?). Thanks in advance. I will summarize. Rochus From daizadeh@indigo.ucdavis.edu Thu Oct 30 16:40:59 1997 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id QAA24376; Thu, 30 Oct 1997 16:05:11 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id NAA26664; Thu, 30 Oct 1997 13:07:10 -0800 From: "Iraj Daizadeh" Message-Id: <9710301306.ZM26662@indigo.ucdavis.edu> Date: Thu, 30 Oct 1997 13:06:59 -0800 X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net, daizadeh@indigo.ucdavis.edu Subject: Print out MO overlap in Gaussian. Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Would anyone know of a quick way to print out Molecular Orbital Overlap Matrix [I think this matrix should be orthonormal] from a Gaussian simulation. Thanks in advance. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 916.754.8695 Fax: 916.752.8995 email: daizadeh@indigo.ucdavis.edu From daizadeh@indigo.ucdavis.edu Thu Oct 30 18:34:57 1997 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id SAA24891; Thu, 30 Oct 1997 18:14:25 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id PAA05498; Thu, 30 Oct 1997 15:16:20 -0800 From: "Iraj Daizadeh" Message-Id: <9710301516.ZM5496@indigo.ucdavis.edu> Date: Thu, 30 Oct 1997 15:16:07 -0800 In-Reply-To: Ahmed Bouferguene "Re: CCL:G:Print out MO overlap in Gaussian." (Oct 30, 6:09pm) References: X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: Ahmed Bouferguene Subject: Re: CCL:G:Print out MO overlap in Gaussian. Cc: Doug Fox , chemistry@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii OK Well. How do you calculate overlap of molecular orbitals between two different sets of molecular orbitals in G94? That is, I run my calculation once, and I save my mo's to a .chk file. Then I want to run another calculation - read in the molecular orbitals of the first run and project them onto the molecular orbitals of the current calculation! Thanks again. Iraj. On Oct 30, 6:09pm, Ahmed Bouferguene wrote: > Subject: Re: CCL:G:Print out MO overlap in Gaussian. > > > Hi Iraj, > > Yes the matrix you get is the matrix S_{\mu , \nu} which is the overlap > between atomic orbitals. Now, the overlap between molecular orbitals, if > my memory is still good should be zero since this is one of the > constraint in the derivation of the Hartree-Fock equation. > > Ahmed Bouferguene > > > On Thu, 30 Oct 1997, Iraj Daizadeh wrote: > > > Hello and thank you. > > > > Isn't this atomic orbitals! > > > > This matrix is not diagonal. It has unity on the diagonals and other numbers > > in the rest of the places. I need molecular orbitals; aren't these > > orthonormal. > > > > Iraj; > > > > > > > > > > On Oct 30, 6:01pm, Ahmed Bouferguene wrote: > > > Subject: Re: CCL:G:Print out MO overlap in Gaussian. > > > Hi Iraj, > > > > > > Use the option IOP(3/33=1). > > > > > > *********************************************************************** > > > * Lorsque la chance s'envole, * > > > * Lorsque la raison decole, * > > > * Il nous reste la picole. * > > > *********************************************************************** > > > > > > Ahmed Bouferguene > > > > > > > > > On Thu, 30 Oct 1997, Iraj Daizadeh wrote: > > > > > > > > > > > Hello. > > > > > > > > Would anyone know of a quick way to print out > > > > > > > > Molecular Orbital Overlap Matrix [I think this matrix should be > > orthonormal] > > > > from a Gaussian simulation. > > > > > > > > Thanks in advance. > > > > > > > > > > > > Iraj. > > > > > > > > > > > > > > > > -- > > > > Iraj Daizadeh > > > > Department of Chemistry > > > > University of California > > > > One Shields Ave. > > > > Davis, CA 95616-5295 > > > > Phone: 916.754.8695 > > > > Fax: 916.752.8995 > > > > email: daizadeh@indigo.ucdavis.edu > > > > > > > > -------This is added Automatically by the Software-------- > > > > -- Original Sender Envelope Address: daizadeh@indigo.ucdavis.edu > > > > -- Original Sender From: Address: daizadeh@indigo.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 > > > > > > >-- End of excerpt from Ahmed Bouferguene > > > > > > > > -- > > Iraj Daizadeh > > Department of Chemistry > > University of California > > One Shields Ave. > > Davis, CA 95616-5295 > > Phone: 916.754.8695 > > Fax: 916.752.8995 > > email: daizadeh@indigo.ucdavis.edu > > >-- End of excerpt from Ahmed Bouferguene -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 916.754.8695 Fax: 916.752.8995 email: daizadeh@indigo.ucdavis.edu From daizadeh@indigo.ucdavis.edu Thu Oct 30 20:34:19 1997 Received: from indigo.ucdavis.edu for daizadeh@indigo.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id UAA25072; Thu, 30 Oct 1997 20:04:55 -0500 (EST) Received: by indigo.ucdavis.edu (940816.SGI.8.6.9/940406.SGI.AUTO) id RAA12414; Thu, 30 Oct 1997 17:06:48 -0800 From: "Iraj Daizadeh" Message-Id: <9710301706.ZM12412@indigo.ucdavis.edu> Date: Thu, 30 Oct 1997 17:06:37 -0800 In-Reply-To: Ahmed Bouferguene "Re: CCL:G:Print out MO overlap in Gaussian." (Oct 30, 7:52pm) References: X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: Ahmed Bouferguene Subject: Print out MO overlap between two different MO sets in Gaussian. Cc: chemistry@www.ccl.net, Doug Fox Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Thank you very much. Nothing new so far; I would like to know how to implement this in G94 nothing more. The theory is straight forward; implementation in G94 from my opinion is not. What I was thinking was this: Write a link in Gaussian, say l605.F, with the IOp(18) == 0 when you want to write MO's of the first run to a .chk file and IOp(18) == 2 if you want to read MO's of the first run from the .chk (or .rwf) file. The program would read in the coefficients of expansion from the first run then it would calculate the atomic orbital overlap matrix and multiply them in a straight forward way. Since the AO S matrix is symmetric, one could use the MultLV function on G94 to multiply: (AO S matrix) * (coefficients of MO's run1). Finally, multiplication using MATMP1 function the rest of the coefficients of MO's from the second run. I just don't know -- that is why am consulting the experts (you)! Iraj. On Oct 30, 7:52pm, Ahmed Bouferguene wrote: > Subject: Re: CCL:G:Print out MO overlap in Gaussian. > Hi Iraj, > > The overlap between two molecular orbitals can be regarded as the > expectation value of a constant operator, that is to say 1. So : > = \sum_{\mu} \sum_{\nu} > where is the overlap between atomic orbitals. > > *********************************************************************** > * Lorsque la chance s'envole, * > * Lorsque la raison decole, * > * Il nous reste la picole. * > *********************************************************************** > > Ahmed Bouferguene > > > On Thu, 30 Oct 1997, Iraj Daizadeh wrote: > > > OK Well. > > > > How do you calculate overlap of molecular orbitals between two different sets > > of molecular orbitals in G94? That is, I run my calculation once, and I save > > my mo's to a .chk file. Then I want to run another calculation - read in the > > molecular orbitals of the first run and project them onto the molecular > > orbitals of the current calculation! > > > > > > > > Thanks again. > > > > Iraj. > > > > > > > > > > On Oct 30, 6:09pm, Ahmed Bouferguene wrote: > > > Subject: Re: CCL:G:Print out MO overlap in Gaussian. > > > > > > > > > Hi Iraj, > > > > > > Yes the matrix you get is the matrix S_{\mu , \nu} which is the overlap > > > between atomic orbitals. Now, the overlap between molecular orbitals, if > > > my memory is still good should be zero since this is one of the > > > constraint in the derivation of the Hartree-Fock equation. > > > > > > Ahmed Bouferguene > > > > > > > > > On Thu, 30 Oct 1997, Iraj Daizadeh wrote: > > > > > > > Hello and thank you. > > > > > > > > Isn't this atomic orbitals! > > > > > > > > This matrix is not diagonal. It has unity on the diagonals and other > > numbers > > > > in the rest of the places. I need molecular orbitals; aren't these > > > > orthonormal. > > > > > > > > Iraj; > > > > > > > > > > > > > > > > > > > > On Oct 30, 6:01pm, Ahmed Bouferguene wrote: > > > > > Subject: Re: CCL:G:Print out MO overlap in Gaussian. > > > > > Hi Iraj, > > > > > > > > > > Use the option IOP(3/33=1). > > > > > > > > > > *********************************************************************** > > > > > * Lorsque la chance s'envole, * > > > > > * Lorsque la raison decole, * > > > > > * Il nous reste la picole. * > > > > > *********************************************************************** > > > > > > > > > > Ahmed Bouferguene > > > > > > > > > > > > > > > On Thu, 30 Oct 1997, Iraj Daizadeh wrote: > > > > > > > > > > > > > > > > > Hello. > > > > > > > > > > > > Would anyone know of a quick way to print out > > > > > > > > > > > > Molecular Orbital Overlap Matrix [I think this matrix should be > > > > orthonormal] > > > > > > from a Gaussian simulation. > > > > > > > > > > > > Thanks in advance. > > > > > > > > > > > > > > > > > > Iraj. > > > > > > > > > > > > > > > > > > > > > > > > -- > > > > > > Iraj Daizadeh > > > > > > Department of Chemistry > > > > > > University of California > > > > > > One Shields Ave. > > > > > > Davis, CA 95616-5295 > > > > > > Phone: 916.754.8695 > > > > > > Fax: 916.752.8995 > > > > > > email: daizadeh@indigo.ucdavis.edu > > > > > > > > > > > > -------This is added Automatically by the Software-------- > > > > > > -- Original Sender Envelope Address: daizadeh@indigo.ucdavis.edu > > > > > > -- Original Sender From: Address: daizadeh@indigo.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 > > > > > > > > > > >-- End of excerpt from Ahmed Bouferguene > > > > > > > > > > > > > > > > -- > > > > Iraj Daizadeh > > > > Department of Chemistry > > > > University of California > > > > One Shields Ave. > > > > Davis, CA 95616-5295 > > > > Phone: 916.754.8695 > > > > Fax: 916.752.8995 > > > > email: daizadeh@indigo.ucdavis.edu > > > > > > >-- End of excerpt from Ahmed Bouferguene > > > > > > > > -- > > Iraj Daizadeh > > Department of Chemistry > > University of California > > One Shields Ave. > > Davis, CA 95616-5295 > > Phone: 916.754.8695 > > Fax: 916.752.8995 > > email: daizadeh@indigo.ucdavis.edu > > > > -------This is added Automatically by the Software-------- > > -- Original Sender Envelope Address: daizadeh@indigo.ucdavis.edu > > -- Original Sender From: Address: daizadeh@indigo.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 > > >-- End of excerpt from Ahmed Bouferguene -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 916.754.8695 Fax: 916.752.8995 email: daizadeh@indigo.ucdavis.edu