From luca@lcfs.chim.unifi.it Mon May 5 04:40:55 1997 Received: from cit.enscm.fr for luca@lcfs.chim.unifi.it by www.ccl.net (8.8.3/950822.1) id EAA12013; Mon, 5 May 1997 04:32:10 -0400 (EDT) Received: from palladium.enscm.fr by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA14038; Mon, 5 May 1997 10:26:45 +0200 Received: from uranium (uranium [193.52.207.118]) by palladium.enscm.fr (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id KAA12322 for ; Mon, 5 May 1997 10:38:25 -2359 Sender: root@lcfs.chim.unifi.it Message-Id: <336D9CEA.6919E18E@lcfs.chim.unifi.it> Date: Mon, 05 May 1997 10:40:10 +0200 From: Luca Pedocchi Organization: Department of Chemistry X-Mailer: Mozilla 4.0b2 (X11; I; Linux 2.0.27 i586) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Pd hyperpolarizability X-Priority: 3 (Normal) Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Dear CCLers, I'm looking for experimental/theoretical values of Pd quadrupolar polarizability. Anibody out there has any suggestion where to find it? I tried on CHEMABS but probably I was using wrong keywords. Thanks in advance Luca -- Dr. Luca Pedocchi Laboratorio di Chimica Fisica delle Interfasi via Cavour, 82 - 50129 Firenze - ITALY http://lcfs.chim.unifi.it/solid/pedocchi e-mail luca@lcfs.chim.unifi.it phone +39-55-2757793 fax +39-55-219802 Non esistono uomini cattivi, se sono cucinati bene (Stefano Benni) From Britta.Goeoetz@Uni-Koeln.DE Mon May 5 10:41:07 1997 Received: from rs1.rrz.Uni-Koeln.DE for Britta.Goeoetz@Uni-Koeln.DE by www.ccl.net (8.8.3/950822.1) id KAA17578; Mon, 5 May 1997 10:39:26 -0400 (EDT) Received: (from acp15@localhost) by rs1.rrz.Uni-Koeln.DE (8.8.5/8.8.5) id QAA35032; Mon, 5 May 1997 16:01:42 +0200 Date: Mon, 5 May 1997 16:01:42 +0200 (MST) From: Britta Goeoetz To: chemistry@www.ccl.net Subject: hondo Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE Dear CCLs did anyone try to compile HONDO on other machines (e.g. DEC alpha) as IBM ones? I have great problems with that. Till now I got it to get no more errors (only warnings) while compiling. But the program still doesn=B4t work. Yours Britta Britta Goeoetz University of Cologne, Germany e-mail: Britta.Goeoeotz@rrz.uni-koeln.de From JANET.CICARIELLO-COOK@roche.com Mon May 5 11:02:55 1997 Received: from gatekeeper.roche.com for JANET.CICARIELLO-COOK@roche.com by www.ccl.net (8.8.3/950822.1) id KAA17517; Mon, 5 May 1997 10:35:01 -0400 (EDT) Received: by gatekeeper.roche.com (5.65v3.2/fma-120691); id AA06587; Mon, 5 May 1997 10:29:41 -0400 Received: from rnuc01.nut.roche.com by mailgate.roche.com; (5.65v3.2/1.1.8.2/20Mar96-0227PM) id AA04847; Mon, 5 May 1997 10:31:14 -0400 Received: from mr.nut.roche.com by rnuc01.nut.roche.com (PMDF V5.0-6 #9043) id <01III9VWT4U8HSJ93I@rnuc01.nut.roche.com> for chemistry@www.ccl.net; Mon, 05 May 1997 10:30:08 -0500 (EST) Received: with PMDF-MR; Mon, 05 May 1997 10:22:39 -0500 (EST) Mr-Received: by mta RNIS08; Relayed; Mon, 05 May 1997 10:22:39 -0500 Mr-Received: by mta RNUC01; Relayed; Mon, 05 May 1997 10:26:41 -0500 Alternate-Recipient: prohibited Date: Mon, 05 May 1997 10:22:37 -0500 (EST) From: JANET CICARIELLO-COOK 57165 Subject: Substructure Searching in FileMaker Pro To: Comp Chem List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Posting-Date: Mon, 05 May 1997 10:22:39 -0500 (EST) Importance: normal Priority: normal Ua-Content-Id: E1464IVD28QY7 X400-Mts-Identifier: [;93220150507991/580669@RNISD0] A1-Type: MAIL Hop-Count: 2 Hi everyone, Sorry if you receive this twice, but I think my first posting went into the reject file because of a typo in the e-mail address. We use FileMaker Pro extensively, for example, storing structures and data related to a specific project. The one thing that our Chemists would like to be able to do is a substructure search of the molecules in the FileMaker Pro database. I know this cannot be done the same way as using the "Find" option to search for something in a data field. Does anyone have a workaround? Using other software (such as ChemFinder, etc)? Or via a script (FMPro and/or AppleScript)? I have thought about trying to write something (maybe an AppleScript???) to do the searches based on SMILES strings, but since SMILES strings are not unique I don't know if this would work. I should mention that the moleculess in the FileMaker Pro databases are all ChemDraw structures. Thanks in advance for your help. I will summarize the responses to the list if anyone is interested. Janet ********************************************* * Janet Cicariello-Cook, Ph.D. * * Hoffmann-LaRoche, Inc. * * 340 Kingsland St. * * Nutley, NJ 07110 * * ph: (201) 235-7165 * * fax: (201) 235-7292 * * e-mail: janet.cicariello-cook@roche.com * ********************************************* * From knapp@chemie.fu-berlin.de Mon May 5 11:41:11 1997 Received: from ki1.chemie.fu-berlin.de for knapp@chemie.fu-berlin.de by www.ccl.net (8.8.3/950822.1) id LAA18393; Mon, 5 May 1997 11:33:00 -0400 (EDT) Received: by ki1.chemie.fu-berlin.de (Smail3.1.28.1) from waller.chemie.fu-berlin.de (160.45.26.6) with smtp id ; Mon, 5 May 97 15:41 MEST Received: by waller.chemie.fu-berlin.de (Smail3.1.28.1) id ; Mon, 5 May 97 15:41 MEST Message-Id: From: knapp@chemie.fu-berlin.de (Ernst-Walter Knapp) Subject: graduate student position in Berlin, Germany To: chemistry@www.ccl.net Date: Mon, 5 May 1997 15:41:22 +0200 (MEST) X-Mailer: ELM [version 2.4 PL24 ME8d] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear netters, there is a graduate student position (BAT 2A/2) and a graduate student fellowship at the chemistry department of the Free University of Berlin available. One topic is computer simulation of long time dynamics of proteins the other is modelling and computer simulation of protein-water-systems. More information can be found on the web-page of the research group under the key word 'jobs' or by looking directly at: http://www.chemie.fu-berlin.de/fb-chemie/ikr/ag/knapp/jobs_eng.html |---------------------------------------------------------------------| | Dr. Ernst-Walter Knapp | | Freie Universitaet Berlin Tel.: +49 30 838 4387 | | Fachbereich Chemie Fax.: +49 30 838 3464 | | Institut fuer Kristallographie | | Takustrasse 6 E-mail: Knapp@Chemie.FU-Berlin.de | | D-14195 Berlin | | Germany www: http://www.chemie.fu-berlin.de/~knapp/ | | |---------------------------------------------------------------------| ----- End of forwarded message from knapp ----- |---------------------------------------------------------------------| | Dr. Ernst-Walter Knapp | | Freie Universitaet Berlin Tel.: +49 30 838 4387 | | Fachbereich Chemie Fax.: +49 30 838 3464 | | Institut fuer Kristallographie | | Takustrasse 6 E-mail: Knapp@Chemie.FU-Berlin.de | | D-14195 Berlin | | Germany www: http://www.chemie.fu-berlin.de/~knapp/ | | |---------------------------------------------------------------------| From frosc000@goofy.zdv.Uni-Mainz.de Mon May 5 12:30:16 1997 Received: from mail.Uni-Mainz.DE for frosc000@goofy.zdv.Uni-Mainz.de by www.ccl.net (8.8.3/950822.1) id LAA17990; Mon, 5 May 1997 11:05:36 -0400 (EDT) Received: from [134.93.19.34] (ak-wieser.Toxikologie.Uni-Mainz.DE [134.93.19.34]) by mail.Uni-Mainz.DE (8.8.5/8.8.4) with SMTP id QAA08694; Mon, 5 May 1997 16:58:34 +0200 (MET DST) Message-Id: <199705051458.QAA08694@mail.Uni-Mainz.DE> To: "CHEMISTRY@www.ccl.net" Subject: Course Announcement Date: Mon, 05 May 97 16:58:32 --0100 From: "frosc000@goofy" X-Mailer: E-Mail Connection v2.5.03 CC: "frosc000@mail.uni-mainz.de" -- [ From: frosc000@goofy * EMC.Ver #2.5.02 ] -- Hi, I'm forwarding this message on behalf of Peter Murray-Rust, the organizer of this virtual course. Christian Frosch +++ Forwarded: ------------------------------------------------------------------------- Scientific Information Components using Java and XML An 8-week Virtual self-paced course The world of Scientific and Technical publishing will be revolutionised by the new technologies of Java and XML. Java provides a rich, robust, highly structured language which supports the creation and transport of objects over Intranets and the WWW. Many scientific sites are rapidly converting to Java. XML, which has been developed in a largely virtual W3 project is the new 'extremely simple' dialect of SGML for use on the WWW. XML combines the robustness, richness and precision of SGML with the ease and ubiquity of HTML. Microsoft and other major vendors have already committed to XML in early releases of their products. XML, which is already a working language, has been designed for complete interoperability with Java. Knowledge of these languages will soon be an essential for anyone involved in producing or using scientific information over the WWW. With no XML textbooks and few real-life courses how can YOU prepare for this revolution? The answer is VIRTUAL! The VSMS has a history of innovation in technical and scientific education and training and now offers a customised package of CDROM and online training combining Java and XML. Your CDROM starts with JUMBO, the world's only XML browser, and a class library of over 300 classes. There are a very wide range of examples from several disciplines and examples of how to extend or modify Java classes to your applications. Knowledge of Java is not a pre-requisite, but you will need basic programming skills. You will build on the 60000+ lines of Java in JUMBO and much of the coursework can be done by analogy with existing examples. Java-XML is not a correspondence course, but an on-line virtual community including experts from round the globe. Each week you get assignments which are communally discussed and where students can contribute as much as gain. The course can react to new developments which will occur during the next 3 months and there is also scope for collaborative projects. We particularly welcome group applications from organisations which, besides attracting discounts, can lead to in-house collaborations. The cost for the package is 1000 GBP (300 GBP for academics). Group and site rates are available. Every member receives: * A CDROM at the start of the course (with JUMBO, sample code, XML documents, etc.) * Weekly assignments (starting June 3 1997) * Exclusive membership of hypermail lists * Access to tutors and other students * A real-life launch in Nottingham (courtesy of SUN Microsystems) * Other benefits detailed on the WWW pages Registration is virtual and organised by the Globewide Network Academy. All details, including registration, JUMBO in action, examples of code, etc. are at: http://www.vsms.nottingham.ac.uk/vsms/java/ Peter Murray-Rust The Virtual School of Molecular Sciences, Department of Pharmaceutical Sciences, University of Nottingham, NG7 2RD, UK. Fax: +44 (0) 115 951-5110 e-mail: vsms@nottingham.ac.uk http://www.vsms.nottingham.ac.uk/ +++ -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Christian Frosch frosc000@goofy.zdv.uni-mainz.de Institute of Toxicology http://www.uni-mainz.de/~frosc000/STRU2.html University of Mainz Phone: +49 6131 17 4387 Obere Zahlbacher Str. 67 Fax: +49 6131 230506 55131 Mainz Germany ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From ashutosh@jove.acs.unt.edu Mon May 5 12:41:02 1997 Received: from mercury.acs.unt.edu for ashutosh@jove.acs.unt.edu by www.ccl.net (8.8.3/950822.1) id LAA18517; Mon, 5 May 1997 11:40:59 -0400 (EDT) Received: from jove.acs.unt.edu (1371@jove.acs.unt.edu [129.120.1.41]) by mercury.acs.unt.edu (8.8.5/8.8.5) with ESMTP id IAA05556; Mon, 5 May 1997 08:41:07 -0500 (CDT) Received: from localhost (ashutosh@localhost) by jove.acs.unt.edu (8.8.5/8.8.5) with SMTP id IAA08688; Mon, 5 May 1997 08:41:04 -0500 (CDT) Date: Mon, 5 May 1997 08:41:04 -0500 (CDT) From: Misra Ashutosh To: Andrei Kutateladze cc: "'CCL'" Subject: Re: CCL:Torsional barriers for methyl group rotation In-Reply-To: <01BC5716.209405C0@kizh.biochem.du.edu> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Andrei, The following reference might be useful: Cohen, N.; Benson, S. W. In "The chemistry of Alkanes and Cycloalkanes"; Patai, S.; Rappoport, Z., Ed.; John Wiley, 1992; Chapter 6. Regards, Ashutosh From frosc000@goofy.zdv.Uni-Mainz.de Mon May 5 12:52:30 1997 Received: from mail.Uni-Mainz.DE for frosc000@goofy.zdv.Uni-Mainz.de by www.ccl.net (8.8.3/950822.1) id LAA17951; Mon, 5 May 1997 11:04:00 -0400 (EDT) Received: from [134.93.19.34] (ak-wieser.Toxikologie.Uni-Mainz.DE [134.93.19.34]) by mail.Uni-Mainz.DE (8.8.5/8.8.4) with SMTP id RAA09967; Mon, 5 May 1997 17:03:04 +0200 (MET DST) Message-Id: <199705051503.RAA09967@mail.Uni-Mainz.DE> To: "CHEMISTRY@www.ccl.net" Subject: Course Announcement Date: Mon, 05 May 97 17:03:02 --0100 From: "frosc000@goofy" X-Mailer: E-Mail Connection v2.5.03 CC: "frosc000@mail.uni-mainz.de" -- [ From: frosc000@goofy * EMC.Ver #2.5.02 ] -- Hi, I'm forwarding this message on behalf of Peter Murray-Rust, the organizer of this virtual course. Christian Frosch +++ Forwarded: ------------------------------------------------------------------------- Scientific Information Components using Java and XML An 8-week Virtual self-paced course The world of Scientific and Technical publishing will be revolutionised by the new technologies of Java and XML. Java provides a rich, robust, highly structured language which supports the creation and transport of objects over Intranets and the WWW. Many scientific sites are rapidly converting to Java. XML, which has been developed in a largely virtual W3 project is the new 'extremely simple' dialect of SGML for use on the WWW. XML combines the robustness, richness and precision of SGML with the ease and ubiquity of HTML. Microsoft and other major vendors have already committed to XML in early releases of their products. XML, which is already a working language, has been designed for complete interoperability with Java. Knowledge of these languages will soon be an essential for anyone involved in producing or using scientific information over the WWW. With no XML textbooks and few real-life courses how can YOU prepare for this revolution? The answer is VIRTUAL! The VSMS has a history of innovation in technical and scientific education and training and now offers a customised package of CDROM and online training combining Java and XML. Your CDROM starts with JUMBO, the world's only XML browser, and a class library of over 300 classes. There are a very wide range of examples from several disciplines and examples of how to extend or modify Java classes to your applications. Knowledge of Java is not a pre-requisite, but you will need basic programming skills. You will build on the 60000+ lines of Java in JUMBO and much of the coursework can be done by analogy with existing examples. Java-XML is not a correspondence course, but an on-line virtual community including experts from round the globe. Each week you get assignments which are communally discussed and where students can contribute as much as gain. The course can react to new developments which will occur during the next 3 months and there is also scope for collaborative projects. We particularly welcome group applications from organisations which, besides attracting discounts, can lead to in-house collaborations. The cost for the package is 1000 GBP (300 GBP for academics). Group and site rates are available. Every member receives: * A CDROM at the start of the course (with JUMBO, sample code, XML documents, etc.) * Weekly assignments (starting June 3 1997) * Exclusive membership of hypermail lists * Access to tutors and other students * A real-life launch in Nottingham (courtesy of SUN Microsystems) * Other benefits detailed on the WWW pages Registration is virtual and organised by the Globewide Network Academy. All details, including registration, JUMBO in action, examples of code, etc . are at: http://www.vsms.nottingham.ac.uk/vsms/java/ Peter Murray-Rust The Virtual School of Molecular Sciences, Department of Pharmaceutical Sciences, University of Nottingham, NG7 2RD, UK. Fax: +44 (0) 115 951-5110 e-mail: vsms@nottingham.ac.uk http://www.vsms.nottingham.ac.uk/ +++ -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Christian Frosch frosc000@goofy.zdv.uni-mainz.de Institute of Toxicology http://www.uni-mainz.de/~frosc000/STRU2.html University of Mainz Phone: +49 6131 17 4387 Obere Zahlbacher Str. 67 Fax: +49 6131 230506 55131 Mainz Germany ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From frosc000@goofy.zdv.Uni-Mainz.de Mon May 5 12:55:22 1997 Received: from mail.Uni-Mainz.DE for frosc000@goofy.zdv.Uni-Mainz.de by www.ccl.net (8.8.3/950822.1) id LAA17992; Mon, 5 May 1997 11:05:37 -0400 (EDT) Received: from [134.93.19.34] (ak-wieser.Toxikologie.Uni-Mainz.DE [134.93.19.34]) by mail.Uni-Mainz.DE (8.8.5/8.8.4) with SMTP id RAA06684; Mon, 5 May 1997 17:02:56 +0200 (MET DST) Message-Id: <199705051502.RAA06684@mail.Uni-Mainz.DE> To: "CHEMISTRY@www.ccl.net" Subject: Course Announcement Date: Mon, 05 May 97 17:02:54 --0100 From: "frosc000@goofy" X-Mailer: E-Mail Connection v2.5.03 CC: "frosc000@mail.uni-mainz.de" -- [ From: frosc000@goofy * EMC.Ver #2.5.02 ] -- Hi, I'm forwarding this message on behalf of Peter Murray-Rust, the organizer of this virtual course. Christian Frosch +++ Forwarded: ------------------------------------------------------------------------- Scientific Information Components using Java and XML An 8-week Virtual self-paced course The world of Scientific and Technical publishing will be revolutionised by the new technologies of Java and XML. Java provides a rich, robust, highly structured language which supports the creation and transport of objects over Intranets and the WWW. Many scientific sites are rapidly converting to Java. XML, which has been developed in a largely virtual W3 project is the new 'extremely simple' dialect of SGML for use on the WWW. XML combines the robustness, richness and precision of SGML with the ease and ubiquity of HTML. Microsoft and other major vendors have already committed to XML in early releases of their products. XML, which is already a working language, has been designed for complete interoperability with Java. Knowledge of these languages will soon be an essential for anyone involved in producing or using scientific information over the WWW. With no XML textbooks and few real-life courses how can YOU prepare for this revolution? The answer is VIRTUAL! The VSMS has a history of innovation in technical and scientific education and training and now offers a customised package of CDROM and online training combining Java and XML. Your CDROM starts with JUMBO, the world's only XML browser, and a class library of over 300 classes. There are a very wide range of examples from several disciplines and examples of how to extend or modify Java classes to your applications. Knowledge of Java is not a pre-requisite, but you will need basic programming skills. You will build on the 60000+ lines of Java in JUMBO and much of the coursework can be done by analogy with existing examples. Java-XML is not a correspondence course, but an on-line virtual community including experts from round the globe. Each week you get assignments which are communally discussed and where students can contribute as much as gain. The course can react to new developments which will occur during the next 3 months and there is also scope for collaborative projects. We particularly welcome group applications from organisations which, besides attracting discounts, can lead to in-house collaborations. The cost for the package is 1000 GBP (300 GBP for academics). Group and site rates are available. Every member receives: * A CDROM at the start of the course (with JUMBO, sample code, XML documents, etc.) * Weekly assignments (starting June 3 1997) * Exclusive membership of hypermail lists * Access to tutors and other students * A real-life launch in Nottingham (courtesy of SUN Microsystems) * Other benefits detailed on the WWW pages Registration is virtual and organised by the Globewide Network Academy. All details, including registration, JUMBO in action, examples of code, etc . are at: http://www.vsms.nottingham.ac.uk/vsms/java/ Peter Murray-Rust The Virtual School of Molecular Sciences, Department of Pharmaceutical Sciences, University of Nottingham, NG7 2RD, UK. Fax: +44 (0) 115 951-5110 e-mail: vsms@nottingham.ac.uk http://www.vsms.nottingham.ac.uk/ +++ -- ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Christian Frosch frosc000@goofy.zdv.uni-mainz.de Institute of Toxicology http://www.uni-mainz.de/~frosc000/STRU2.html University of Mainz Phone: +49 6131 17 4387 Obere Zahlbacher Str. 67 Fax: +49 6131 230506 55131 Mainz Germany ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From gmercier@mail.med.upenn.edu Mon May 5 15:41:04 1997 Received: from mail.med.upenn.edu for gmercier@mail.med.upenn.edu by www.ccl.net (8.8.3/950822.1) id OAA21336; Mon, 5 May 1997 14:46:38 -0400 (EDT) Received: (from gmercier@localhost) by mail.med.upenn.edu (8.8.5/8.8.5) id OAA04203 for CHEMISTRY@www.ccl.net; Mon, 5 May 1997 14:46:40 -0400 (EDT) From: "Gustavo A. Mercier Jr" Message-Id: <199705051846.OAA04203@mail.med.upenn.edu> Subject: Parameters -SO3(-) To: CHEMISTRY@www.ccl.net Date: Mon, 5 May 1997 14:46:40 -0400 (EDT) X-Mailer: ELM [version 2.4 PL23-upenn3.1] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi! I am interested in finding Amber (or even other force fields) parameters for -SO3(-). Recently, people listed references for -SO4(-2). I have checked the Reviews of Computational Chemistry without success. Even phenyl-SO3(-) would be of interest. Any help would be appreciated. Thanks! -- ("`-/")_.-'"``-._ Gustavo A. Mercier,Jr.,MD,PhD (. . `) -._ )-;-,_() Division of Nuclear Medicine (v_,)' _ )`-.\ ``- Dept. of Radiology _;- _,-_/ / ((,' University of Pennsylvania ((,.-' ((,/ 3400 Spruce St. gmercier@mail.med.upenn.edu Philadelphia, PA 19104 215-662-3069/3091 fax: 215-349-5843 From plin@chemvx.tamu.edu Mon May 5 15:50:34 1997 Received: from chemvx.chem.tamu.edu for plin@chemvx.tamu.edu by www.ccl.net (8.8.3/950822.1) id PAA21476; Mon, 5 May 1997 15:03:29 -0400 (EDT) Received: from warbird.chem.tamu.edu ([165.91.176.59]) by chemvx.chem.tamu.edu (Netscape Mail Server v2.02) with SMTP id AAA181 for ; Mon, 5 May 1997 14:02:22 -0500 Sender: plin@chemvx.tamu.edu (Lin Ping) Message-ID: <336E2EDE.167E@chemvx.tamu.edu> Date: Mon, 05 May 1997 14:02:54 -0500 From: Lin Ping Organization: Department of Chemistry X-Mailer: Mozilla 3.01Gold (X11; I; IRIX64 6.1 IP26) MIME-Version: 1.0 To: Computational Chemistry List Subject: PES Calculation Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi ,everyone, Does anyone have any suggestion about the calculation of potential energy suface in the bond breaking process? I try to break the C-C single bond in CH2CH-CN with geometry relaxation, I have tries quite some methods such as UHF, CASSCF etc.. Also I have tried to put two fragment( Optimized seperately) together and alter the orbital after a triplet UHF calculation to make a singlet state and then decrease the distance between the two carbon. In the casscf calculation I have included 8 electrons and 10 orbitals to make sure to include the C-C antibonding orbital. but None of this work properly. I think maybe it is the delocalization make the calculation become difficult. By the way, I am new in this area, so there are still a lot of things for me to learn. Can you give me some suggestions or references in such a calculation? Also, when using 3-21G and LanL2DZ basis set to calculate a *MoH5 radical , it is unable to find a optimizated geometry and the SCF calculation converged very slowly, especially when doing a DFT calculation with LanL2DZ. Thanks in advance. LIN Ping plin@chemvx.tamu.edu -- Department of Chemistry Phone No. : 409-862-9225 Texas A&M University E-mail : College Station TX 77843-3255 plin@warbird.chem.tamu.edu URL: http://http.tamu.edu/~p0l1112/ From buyong@ibmnla.chem.uga.edu Mon May 5 22:41:08 1997 Received: from dns1.uga.edu for buyong@ibmnla.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id VAA26560; Mon, 5 May 1997 21:55:55 -0400 (EDT) From: Received: from ibmnla.chem.uga.edu (ibmnla.chem.uga.edu [128.192.5.8]) by dns1.uga.edu (8.8.5/8.8.3) with SMTP id VAA29064; Mon, 5 May 1997 21:55:53 -0400 Received: from localhost by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA18937; Mon, 5 May 1997 21:55:45 -0400 Date: Mon, 5 May 1997 21:55:39 -0400 (EDT) To: Lin Ping Cc: Computational Chemistry List Subject: Re: CCL:PES Calculation In-Reply-To: <336E2EDE.167E@chemvx.tamu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am not sure about what is wrong with your results. If I am doing this project about bond dissociation, I would: 1. starting from molecule, rather than fragments. 2. Keep the symmetry to be Cs in all calculations. 3. UHF would not work anyway. Minimum level should be Two-Configuration SCF (TC-SCF),which is equvalent to GVB theory in Gaussain package. CASSCF should also work, but it is hard to include all reqired orbitals. ================================================================= Dr. Buyong Ma buyong@ibmnla.chem.uga.edu Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia Athens, Georgia 30602 USA Voice (706) 542-2044 ================================================================= On Mon, 5 May 1997, Lin Ping wrote: > Hi ,everyone, > > Does anyone have any suggestion about the calculation of potential > energy suface in the bond breaking process? I try to break the C-C > single bond in CH2CH-CN with geometry relaxation, I have tries quite > some methods such as UHF, CASSCF etc.. Also I have tried to put two > fragment( Optimized seperately) together and alter the orbital after a > triplet UHF calculation to make a singlet state and then decrease the > distance between the two carbon. In the casscf calculation I have > included 8 electrons and 10 orbitals to make sure to include the C-C > antibonding orbital. but None of this work properly. I think maybe it is > the delocalization make the calculation become difficult. By the way, I > am new in this area, so there are still a lot of things for me to learn. > Can you give me some suggestions or references in such a calculation? > > Also, when using 3-21G and LanL2DZ basis set to calculate a *MoH5 > radical , it is unable to find a optimizated geometry and the SCF > calculation converged very slowly, especially when doing a DFT > calculation with LanL2DZ. > > Thanks in advance. > > LIN Ping > plin@chemvx.tamu.edu > > -- > Department of Chemistry Phone No. : 409-862-9225 > Texas A&M University E-mail : > College Station TX 77843-3255 plin@warbird.chem.tamu.edu > URL: http://http.tamu.edu/~p0l1112/ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: plin@chemvx.tamu.edu > -- Original Sender From: Address: plin@chemvx.tamu.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 > >