From chemistry-request@www.ccl.net Tue Oct 27 04:41:59 1998 Received: from news.uni-kl.de (news.uni-kl.de [131.246.137.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id EAA26278 Tue, 27 Oct 1998 04:41:56 -0500 (EST) Received: from iris1.chemie.uni-kl.de ( iris1.chemie.uni-kl.de [131.246.9.107] ) by news.uni-kl.de id aa21256 for ; 27 Oct 98 10:42 MET Received: from oktarin by iris1.chemie.uni-kl.de via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id KAA25450; Tue, 27 Oct 1998 10:41:06 +0100 Received: from localhost by oktarin with smtp (Smail3.1.28.1 #7) id m0zY5cf-0000F9C; Tue, 27 Oct 98 10:41 CET Date: Tue, 27 Oct 1998 10:41:05 +0100 (CET) From: Stefan Konietzny To: "Comp. Chem. List" Subject: To Mr. Johansonsen Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I tried to reply to your personel adress, but it did not work, so i posted this message to CCL. Hello, thanks for your answer. May i ask another question? I am using GAUSSIAN and i am not sure if/how i can define an active space in a CI calculation, but i try to find out. But, the information i can get from a CAS(3,4) in my case, is a density Matrix in the end for the four active orbitals. Say, that the diagonal elements are: the first one about 2 and the second one is about 1. Does this indicate that a multiconfigurational approach is not necessary, because there is no significant difference to the reference determinant? Best regards, Stefan. !!!!! reply to: konietz@chemie.uni-kl.de !!!!! finger or talk request: konietz@oktarin.chemie.uni-kl.de **************************************************************** * Stefan Konietzny * *--------------------------------------------------------------* *Fachbereich Chemie, AK Frank | Dept. of Chemistry * *Universitaet Kaiserslautern | University of Kaiserslautern * *Erwin-Schroedingerstr. | Erwin-Schroedingerstr. * *67663 Kaiserslautern | D-67663 Kaiserslautern * *0631/205-2964 (62) | +49-631/205-2964 (62) * **************************************************************** From chemistry-request@www.ccl.net Mon Oct 26 00:42:11 1998 Received: from ns.tmsi.co.jp (ns.tmsi.co.jp [210.160.74.114]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id AAA15962 Mon, 26 Oct 1998 00:42:10 -0500 (EST) Received: from [192.168.10.22] by ns.tmsi.co.jp via SMTP (950413.SGI.8.6.12/930416.SGI) id OAA28181; Mon, 26 Oct 1998 14:44:44 +0900 Message-Id: <199810260544.OAA28181@ns.tmsi.co.jp> X-Sender: goto@192.168.10.10 X-Mailer: Macintosh Eudora Pro Version 2.1.4-Jr2 Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Mon, 26 Oct 1998 14:39:16 +0900 To: Fenglou Mao From: goto@msi.com (Narushi Goto) Subject: Re: CCL:cerius2 question Cc: "CHEMISTRY@www.ccl.net" Hi, In the shell script for runing Cerius2, there are the lines to create and delete the link. The program works correctly. If you don't want to delete the link for the forground job, you should make another directory for the batch job. Best regards, Narushi At 9:23 AM 98.10.25, Fenglou Mao wrote: > Hi, dear all, > When I finished a background batch work in cerius2, cerius2 > always delete the two links Cerius2-Models and Cerius2_Resources. > Can anyone tell me what is the problem? > > Sincerely Yours, > > FengLou Mao > ******************************* > ADD:Mr. FengLou Mao > Peking University > BeiJing > P.R.China > Tel:86-10-62751490 > Fax:86-10-62751725 > > > > > --- > Administrivia: This message is automatically appended by the mail exploder: > 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 > --- ********************************************************** Narushi A. Goto Pre-sales Support Scientist, Asia Pacific Senior Applications Scientist, Materials Science Chief Scientist, Contract and Collaborative R&D Teijin Molecular Simulations Inc. 2-17-8 Nihonbashi Hamacho Chuo-ku, Tokyo 103-0007 JAPAN Phone: +81-3-3663-8616,8617 Fax: +81-3-3663-8620 e-mail: goto@msi.com URL: http://www.tmsi.co.jp(Japanese), http://www.msi.com(English) ********************************************************** From chemistry-request@www.ccl.net Mon Oct 26 03:28:53 1998 Received: from himiko.brunel.ac.uk (pp@himiko.brunel.ac.uk [134.83.108.3]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA16795 Mon, 26 Oct 1998 03:28:52 -0500 (EST) Received: from chem-pc-18.brunel.ac.uk by himiko.brunel.ac.uk with SMTP-BRUNEL (PP); Mon, 26 Oct 1998 08:28:41 +0000 From: Jeffrey J Gosper To: Ruth Tanner Cc: CCL Subject: Re: CCL:G:Question In-Reply-To: Message-ID: Date: Mon, 26 Oct 1998 08:28:39 +0000 (GMT) Priority: NORMAL X-Mailer: Simeon for Windows Version 4.1.3 Build (39) X-Authentication: none MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Check out Re_View3 on: http://www.brunel.ac.uk/depts/chem/ch241s/re_view/re_view3.htm It can do what you want and is priced very well. On Sun, 25 Oct 1998 18:19:24 -0500 (EST) Ruth Tanner wrote: > > I am looking for a really simple program (that is freeware, shareware, or > very inexpensive). Other than Moplot, are there any programs that can > read in Gaussian94 (or 98) FREQUENCY output files and display the > vibrations in the form of an animation or an understandable drawing? > > thanks, > Ruth > > ----------------------------------------------------------------------------- > Ruth Tanner rtanner@uoguelph.ca > Masters Student in Physical Chemistry Chemistry Department > B.Sc. Chemical Physics (Co-op) Minor in English Literature > University of Guelph http://www.uoguelph.ca/~rtanner/ > ---------------------------------------------------------------------------- > "The only way to atone for being occasionally a little over-dressed is > by being always absolutely over-educated." Oscar Wilde > ============================================================================ > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: chemistry-request@www.ccl.net > -- Original Sender From: Address: rtanner@uoguelph.ca > 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 > Jeffrey J Gosper Brunel University, UK castjjg@brunel.ac.uk From chemistry-request@www.ccl.net Tue Oct 27 10:32:00 1998 Received: from octane.kemi.aau.dk (octane.kemi.aau.dk [130.225.22.149]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id KAA28965 Tue, 27 Oct 1998 10:31:59 -0500 (EST) Received: from octane.kemi.aau.dk (localhost.kemi.aau.dk [127.0.0.1]) by octane.kemi.aau.dk (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id QAA09170; Tue, 27 Oct 1998 16:31:57 -0800 Sender: roberson@kemi.aau.dk Message-ID: <363665FD.41C6@kemi.aau.dk> Date: Tue, 27 Oct 1998 16:31:57 -0800 From: MJR Organization: Roger Schlafly Center for Computational Psychoanalysis X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX64 6.4 IP30) MIME-Version: 1.0 To: Stefan Konietzny CC: CHEMISTRY@www.ccl.net Subject: Re: CCL:G:To Mr. Johansonsen References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Stefan Konietzny wrote: > > I tried to reply to your personel adress, but it did not work, so i posted > this message to CCL. Sorry about that; Johansonsen is an old joke that got out of hand when I changed email programs. > > Hello, > > thanks for your answer. May i ask another question? > I am using GAUSSIAN and i am not sure if/how i can define an active space > in a CI calculation, but i try to find out. Here is an example of an illustrative test case: ***************************************************** # cisd(rw)/sto-3g aseef 0 1 C -0.0009043444 -0.4909241002 0.0214400444 C -0.0440144414 0.4120404420 -0.0004444443 C -1.2024293044 -1.3940391104 0.0404444044 H -1.2400230949 -2.4429143022 0.0409393044 C -1.2421103041 1.4334241004 0.0244400424 H -1.2404114302 2.0099040403 0.0100444341 C -2.4094344304 -0.4449002934 0.1001999939 H -3.3942314419 -1.2024213434 0.1402133420 C -2.4039440924 0.4200190043 0.0442901494 H -3.3442440444 1.2419032321 0.1004441399 C 1.3444404943 -1.2114492049 -0.0204404434 C 1.4091434999 -2.1112900940 1.1424004444 H 2.4030420944 -2.4042129010 1.1004491904 H 1.4009094043 -1.0902944122 2.1044304444 H 1.1404004444 -3.0140433409 1.1413300421 C 1.3044434424 1.1444401000 -0.0030043010 H 1.4443020341 2.1934344444 -0.0440931430 C 2.1444910192 0.0402491004 -0.0402044420 H 1.0421242034 -1.4442330202 -0.9422422940 H 3.2432402244 0.1090144341 -0.0944404209 15,45 ***************************************************** "cisd(rw)" tells G94 to look for information on the orbitals to put in the CI space, and "15,45" tells it to use orbitals 15-45 inclusive. With 35 electron pairs in the molecule that puts 14 orbitals in the core, 21 are doubly-occupied in the reference, and 10 are used as virtual orbitals for generating excited CSFs. The interesting part of the output here is ABAB 33 33 37 37 -0.168897D+00 ABAB 35 35 36 36 -0.325010D+00 REF VALENCE ORBS ORBS The equivalent output from GAMESS is 1 0.887818 2222222222222222222220000000000 REFERENCE 17956 -0.149950 2222222222222222220220200000000 EXCITED CSF 22136 -0.288548 2222222222222222222202000000000 EXCITED CSF For our purposes here, there is agreement that this system has a non trivial multiconfigurational character. > But, the information i can get from a CAS(3,4) in my case, is a density > Matrix in the end for the four active orbitals. > Say, that the diagonal elements are: the first one about 2 and the second > one is about 1. > Does this indicate that a multiconfigurational approach is not necessary, > because there is no significant difference to the reference determinant? > > Best regards, Stefan. Your thinking is correct; a multi-configurational system would have something like (1.99,0.67,0.33,0.01). For quick checks like this I prefer to use CI rather than MCSCF because i) you don't really need the MC orbitals so why burn the CPU time to generate them and ii) CI lets you use a larger active space, making it less like that the crucial tightly-coupled orbital pairs will accidently be left in the frozen core. Good luck, Mark ********************************************************************** To reply, replace the danish robersen with the norwegian roberson. ********************************************************************** From chemistry-request@www.ccl.net Tue Oct 27 11:27:59 1998 Received: from mail.gmd.de (mail.gmd.de [129.26.8.90]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id LAA29606 Tue, 27 Oct 1998 11:27:54 -0500 (EST) Received: from cartan (cartan.gmd.de [129.26.8.171]) by mail.gmd.de (8.8.8/8.8.8) with SMTP id RAA08357 for ; Tue, 27 Oct 1998 17:27:47 +0100 (MET) Received: from gmd.de (boyer) by cartan with SMTP id AA08070 (5.67b/IDA-1.5 for ); Tue, 27 Oct 1998 17:27:47 +0100 Sender: hoffmann@gmd.de Message-Id: <3635F483.EFA5710C@gmd.de> Date: Tue, 27 Oct 1998 17:27:47 +0100 From: Daniel Hoffmann X-Mailer: Mozilla 4.5b2 [en] (X11; I; SunOS 5.6 sun4u) X-Accept-Language: en Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Intelligent Systems for Molec. Biol. (ISMB '99) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit FIRST CALL FOR PAPERS The Seventh International Conference on Intelligent Systems for Molecular Biology (ISMB '99) August 6 - August 10, 1999 Heidelberg, Germany http://ismb99.gmd.de Sponsored by the International Society for Computational Biology ATTEND ONE OF THE PREMIER INTERNATIONAL MEETINGS IN BIOINFORMATICS AND ENJOY THE RARE SIGHT OF A TOTAL SOLAR ECLIPSE The ISMB conference provides a general forum for disseminating the latest developments in bioinformatics. ISMB is a multidisciplinary conference that brings together scientists from computer science, molecular biology, mathematics and statistics. Its scope includes the development and application of advanced computational methods for biological problems. Relevant computational techniques include, but are not limited to: machine learning, pattern recognition, knowledge representation, databases, combinatorics, stochastic modeling, string and graph algorithms, linguistic methods, robotics, constraint satisfaction, and parallel computation. Biological areas of interest include molecular structure, genomics, molecular sequence analysis, evolution and phylogenetics, molecular interactions, metabolic pathways, regulatory networks, developmental control, and molecular biology generally. Emphasis is placed on the validation of methods using real data sets, on practical applications in the biological sciences, and on development of novel computational techniques. The five-day conference is going to be held in the Stadthalle Heidelberg in the center of the picturesque town of Heidelberg in Germany. Heidelberg is one of the scientific centers of Molecular Biology in Germany. In addition to its renown University and two Max-Planck Institutes, the European Molecular Biology Laboratory and the German National Cancer Research Center are located there as well as many pharmaceutical and biotech companies. The region receives special funding as one of three BioRegio regions in Germany. Heidelberg can be reached conveniently by train or shuttle from Frankfurt airport. The conference precedes a total solar eclipse which will happen just south of Heidelberg on August 11, 1999. Total solar eclipses are extremely rare astronomical events, happening only every few hundred years over a given point on earth. The next total solar eclipse in central Europe is going to happen in the year 2081; over North America the next total solar eclipse is in the year 2017. The conference will feature original, refereed papers, software demonstrations, posters and introductory tutorials. There will also be an exhibition of hardware and software vendors. Papers will be published by the AAAI in an archival proceedings and are indexed in the Medline database, and will be provided to participants as a bound volume at the conference. The previous ISMB meetings were: 1993: National Library of Medicine, USA 1994: Stanford University, USA 1995: Cambridge University, UK 1996: Washington University, USA 1997: Halkidiki, Greece 1998: Montreal, Canada Keynote speakers Manfred Eigen, Max Planck Institute for Biophysical Chemistry, Goettingen Germany (Nobel Laureate in Chemistry 1967) Amos Bairoch, University of Geneva, Switzerland Richard Karp, University of Washington, Seattle WA Anthony Kerlavage, Celera Genomics Corporation, Rockville MD Eugene Koonin, NCBI, Bethesda MD Rob Lipschutz, Affymetrix Inc., Santa Clara CA Matthias Mann, Odense University, Denmark Michael Sternberg, ICRF, London UK Paper format Papers should be a maximum of 12 pages, single-spaced and set in 12 point type, including title, abstract, figures, tables, and bibliography. The first page should give keywords, postal and electronic mailing addresses, telephone, and fax numbers. See the WWW page for other conference details. Submission information For physical submission, please send five copies of your paper to: ISMB '99 c/o Thomas Lengauer GMD-SCAI Schloss Birlinghoven 53754 Sankt Augustin Germany Papers can also be sent electronically (postscript format only) to ismb99@gmd.de ISMB-99 Organizing Committee Peer Bork EMBL Heidelberg and MDC Berlin, Germany Doug Brutlag Stanford University, USA Janice Glasgow Queen's University, Canada Thomas Lengauer GMD Sankt Augustin, Germany Hans Werner Mewes MIPS Martinsried, Germany Reinhard Schneider LION bioscience AG, Heidelberg, Germany Ralf Zimmer GMD Sankt Augustin, Germany Key Dates Meeting: Tutorial presentations: Aug 6, 1999 Paper presentations: Aug 7-10, 1999 Paper Submissions Papers must be received by: Jan 31, 1999 Replies to authors by: Mar 20, 1999 Revised papers must be received by: Apr 9, 1999 Open Poster Submissions Abstracts must be received by: May 15, 1999 Tutorial Proposals Short (1-para) proposals must be received by: Jan 10, 1999 Full (3pp) proposals must be received by: Feb 5, 1998 Replies to proposers by: Mar 26, 1998 Draft handouts must be received by: Apr 25, 1998 Final handouts must be received by: Jun 20, 1998 Tutorials presented: Aug 6, 1998 ISMB-99 Contact address: ismb99@gmd.de From chemistry-request@www.ccl.net Tue Oct 27 12:42:21 1998 Received: from pollux.chem.umn.edu (pollux.chem.umn.edu [128.101.156.56]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA05718 Tue, 27 Oct 1998 12:42:21 -0500 (EST) Received: by pollux.chem.umn.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) for chemistry@www.ccl.net id LAA03288; Tue, 27 Oct 1998 11:42:21 -0600 From: cramer@pollux.chem.umn.edu (Christopher Cramer) Message-Id: <199810271742.LAA03288@pollux.chem.umn.edu> Subject: Molybdenum basis set? To: chemistry@www.ccl.net Date: Tue, 27 Oct 1998 11:42:18 -0600 (CST) X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Can anyone recommend a good basis set for molybdenum? I'd prefer all-electron, approximately double-zeta in quality, contracted-gaussian. A search of the PNL website was not particularly helpful. Having never played with this atom before, I'd be happy to receive expert advice prior to charging off. CJC -- Christopher J. Cramer University of Minnesota Department of Chemistry 207 Pleasant St. SE Minneapolis, MN 55455-0431 -------------------------- Phone: (612) 624-0859 || FAX: (612) 626-2006 cramer@pollux.chem.umn.edu http://pollux.chem.umn.edu/~cramer From chemistry-request@www.ccl.net Tue Oct 27 16:05:38 1998 Received: from eeyore.cc.uic.edu (EEYORE.CC.UIC.EDU [128.248.171.51]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id QAA08037 Tue, 27 Oct 1998 16:05:38 -0500 (EST) Received: from scorpio ([128.248.78.190]) by eeyore.cc.uic.edu (8.8.8/8.8.5) with SMTP id OAA23174 for ; Tue, 27 Oct 1998 14:49:43 -0600 (CST) Message-Id: <199810272049.OAA23174@eeyore.cc.uic.edu> X-Sender: akulka1@icarus.cc.uic.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.2 Date: Tue, 27 Oct 1998 14:50:30 +0000 To: chemistry@www.ccl.net From: Amit Kulkarni Subject: Draize eye test Mime-Version: 1.0 Content-Type: multipart/alternative; types="text/plain,text/html"; boundary="=====================_451400850==_.ALT" --=====================_451400850==_.ALT Content-Type: text/plain; charset="us-ascii" HI everyone I am working on developing an alternative method for finding eye irritation potential of organic compounds. I have developed a methodology which includes QSAR models that can be used to predict the Molar adjusted eye scores that we usually get from the draize rabbit eye test. I need a data set of chemicals having experimentally derived MES scores (from draize test) , so that I can test validity of my QSAR models Thanks AMIT ############################################ From Amit S. Kulkarni 903. S. Ashland Ave. # 105 A Chicago,IL 60607 USA Tel No: (312) 829 2341 Email: akulka1@uic.edu ############################################## --=====================_451400850==_.ALT Content-Type: text/html; charset="us-ascii"
HI everyone
I am working on developing an alternative method for finding eye irritation potential of organic compounds.
I have developed a methodology which includes QSAR models that can be used to predict the Molar adjusted eye scores that we usually get from the draize rabbit eye test.
I need a data set of chemicals  having experimentally derived MES scores (from draize test) , so that I can test validity of my QSAR models
Thanks
AMIT


    

        ############################################
        From
                Amit S. Kulkarni        
                903. S. Ashland Ave.
                # 105 A
                Chicago,IL 60607
                USA
        Tel No: (312) 829 2341
        Email: akulka1@uic.edu  
        ##############################################


 --=====================_451400850==_.ALT-- From chemistry-request@www.ccl.net Tue Oct 27 18:06:08 1998 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id SAA13517 Tue, 27 Oct 1998 18:06:05 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA26952; Tue, 27 Oct 98 15:05:40 -0800 Received: from mica.msi.com(146.202.6.217) by bioc1.msi.com via smap (V2.0) id xma026940; Tue, 27 Oct 98 15:05:39 -0800 Received: from johnw-pc.msi.com by mica.biosym.com.msi.com (4.1/SMI-4.1) id AA24358; Tue, 27 Oct 98 15:18:29 PST Received: by localhost with Microsoft MAPI; Tue, 27 Oct 1998 15:12:16 -0800 Message-Id: <01BE01BC.2E9D6920.johnw@msi.com> From: John Wintersteen Reply-To: "johnw@msi.com" To: "'chemistry@www.ccl.net'" Subject: CCL: Desktop Molecular Visualization Software from MSI Date: Tue, 27 Oct 1998 15:12:09 -0800 Organization: Molecular Simulations Inc. X-Mailer: Microsoft Internet E-mail/MAPI - 8.0.0.4211 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit Hello, Molecular Simulation Inc. would like to invite you to try the latest version of the WebLab ViewerPro, our popular 3D molecular visualization and chemical communications software for the PC. We have just completed the initial development of the WebLab ViewerPro 3.2 and would appreciate receiving your feedback on this new version. New in the WebLab ViewerPro 3.2: - Data Table Viewer (spreadsheet-like listing of model data) - COM automation support - New usability tools (fuse, text, enhanced stereochemistry, ...) - Customizable tool bars - Much more We will be conducting an external beta test, scheduled to end on Monday, November 16. In an effort to encourage, and thank you for your participation, we will be giving away five copies of the Viewer Pro. Winners will be chosen at random from those submitting feedback. For more details, please see the Beta Test links on the WebLab ViewerPro home page at: http://www.msi.com/viewer/ We look forward to your comments. Sincerely, John Wintersteen Product Manager, WebLab Viewer Products Molecular Simulations Inc. http://www.msi.com/viewer From chemistry-request@www.ccl.net Tue Oct 27 19:49:28 1998 Received: from aleph.net.uniovi.es (aleph.net.uniovi.es [156.35.11.1]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id TAA14260 Tue, 27 Oct 1998 19:49:26 -0500 (EST) Received: from pinon.ccu.uniovi.es by aleph.net.uniovi.es (PMDF V5.1-10 #4541) with ESMTP id <01J3HJDNAGPS008MZD@aleph.net.uniovi.es> for CHEMISTRY@www.ccl.net; Wed, 28 Oct 1998 01:48:58 +0200 (MET) Received: (from pueyo@localhost) by pinon.ccu.uniovi.es id BAA01239 for CHEMISTRY@www.ccl.net; Wed, 28 Oct 1998 01:49:18 +0100 (MET) Date: Wed, 28 Oct 1998 01:49:18 +0100 (MET) From: Victor Lua~na Subject: Q: All electron basis set for Ag To: CHEMISTRY@www.ccl.net Message-id: <199810280049.BAA01239@pinon.ccu.uniovi.es> MIME-version: 1.0 Content-type: text/plain; charset=X-roman8 Content-transfer-encoding: 7bit Hi, I would appreciate any help on finding ALL ELECTRON basis sets for Ag. I already know the PolAg basis of Sadlej et al (TCA 93(1996)101) but I would prefer a wider panorama before starting calculations. The use of the, otherwise excellent, http://www.emsl.pnl.gov:2080/forms/basisform.html (Gaussian Basis Set Order form) and http://tcpc.bham.ac.uk/molpro/basispe.html (MOLPRO basis set repository) has not been of help in this case. Best regards, Victor Lua~na -- HomePage %%http://www3.uniovi.es/~quimica.fisica/qcg/vlc/luana.html%% +----------------------------------------------+ +---^---/ / ! Victor Lua~na ! | ~ / Just in case ! Departamento de Quimica Fisica y Analitica ! | | you don't ! Universidad de Oviedo, 33006-Oviedo, Spain ! < / remember ! e-mail: %%victor@carbono.quimica.uniovi.es%% ! | / where Oviedo ! phone: (34)-8-5103491 fax: (34)-8-5103125 ! |____ ___/ is ;-) +----------------------------------------------+ \/