From scsupham@reading.ac.uk Mon Oct 18 10:37:21 1993 From: scsupham@reading.ac.uk Date: Mon, 18 Oct 93 11:21:44 BST Message-Id: <1085.9310181021@scsscsc3> To: chemistry@ccl.net Subject: Mopac93 MAKEFILE for SG Indigo req`d ---------- X-Sun-Data-Type: text X-Sun-Data-Description: text X-Sun-Data-Name: text X-Sun-Content-Lines: 9 Hi, We need a MAKEFILE for Mopac93 to install on a SG Indigo R4K. Can anyone help please ? john upham John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 ---------- X-Sun-Data-Type: default X-Sun-Data-Description: default X-Sun-Data-Name: .signature X-Sun-Content-Lines: 3 John Upham, Dept. of Chemistry, University of Reading, Berks., RG6 2AD, UK. Email: scsupham%reading.ac.uk@uk.ac (BITnet), scsupham@uk.ac.reading (Janet) Voice: +44 734 875123 x7441 (day), Fax: +44 734 311610 From ADAMO@CHEMNA.DICHI.UNINA.IT Mon Oct 18 15:46:39 1993 Date: Mon, 18 Oct 1993 14:46:39 +0100 (CET) From: ADAMO@CHEMNA.DICHI.UNINA.IT Subject: ADF TS search To: chemistry@ccl.net Message-Id: <01H49FHI2B2Q00095Q@CHEMNA.DICHI.UNINA.IT> Dear netters, I am actually working with ADF program, version 1.0. Following the instruction of the manual, I was not able to write the correct input for a transition state search (please don't laugh). Does anyone have experience with the criptic input of ADF? Thanks Carlo ------------------------------------------------------------------------------- Carlo Adamo | tel. +39-81-5476504 Department of Chemistry | fax +39-81-5527771 Universita' "Federico II" | via Mezzocannone 4 | e-mail ADAMO@CHEMNA.DICHI.UNINA.IT I-80134 Napoli | Italy | ________________________________________________________________________________ From hogue@canada.den.mmc.com Mon Oct 18 02:35:38 1993 Date: Mon, 18 Oct 93 08:35:38 MDT From: hogue@canada.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9310181435.AA06737@canada.den.mmc.com> To: chemistry@ccl.net Subject: Homolytic bond energies I work for a company with limited library resources, so I would like to ask the net for the following homolytic (radical) bond dissociation energies: F2 = 2F. HOF = HO. + F. Cl2 = 2Cl. HOF = HO. + F. The reason for asking is related to the possible substitution of fluorinated ethers for freon refrigerants in very large chilller units. In other words, are flully fluorinated componds considered not to be ozone depleting? Pat Hogue From rickr@scripps.edu Mon Oct 18 02:53:27 1993 Date: Mon, 18 Oct 93 09:53:27 PDT From: rickr@scripps.edu (Rick Ross) Message-Id: <9310181653.AA08285@ppg.Scripps.EDU> To: chemistry@ccl.net Subject: CALL_FOR_PAPERS FINAL CALL FOR PAPERS FALL MEETING PITTSBURGH ACADEMIC AND INDUSTRIAL MODELING GROUP 27 October 1993 9:30 A.M. - 3:00 P.M. Room 135, Chevron Science Center, University of Pittsburgh Oral or poster papers are requested for any area of molecular, macromolecular or materials modeling. The Pittsburgh Academic and Industrial Modeling Group is an informal group of academic and industrial researchers who meet periodically to share information and discuss mutual interests in molecular, macromolecular, and materials modeling. All researchers with similar interests are cordially invited to attend the meetings and to participate in the group. To contribute a paper or for more information please contact Rick Ross, PPG Industries at 412-492-5359 or via e-mail at rickr@ppg.scripps.edu. From mdolg@sodium.mps.ohio-state.edu Mon Oct 18 09:10:51 1993 Date: Mon, 18 Oct 93 13:10:51 EDT From: Michael Dolg Message-Id: <9310181710.AA21728@sodium.mps.ohio-state.edu> To: CHEMISTRY@ccl.net Subject: Workshop ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Workshop of the ESF Programme "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 Chairman: M. Dolg (Stuttgart) Satellite Meeting of "2nd International Conference on f-Elements" Helsinki, Finland, 1-5 August 1994 Preliminary Programme: The purpose of this Workshop on Electronic Structure Methods for Lanthanides and Actinides is a comparison and evaluation of the methods currently available for calculating the properties of atoms, molecules and solids containing 4f and 5f elements. It is intended to have invited lectures (40 minutes) and short presentations (20 minutes) that are open for application. A poster session and a discussion session will be organized. The number of participants will be restricted to approximately 25. Up to now the following scientists have been invited to give 40' presentations: P. Fulde (Stuttgart) P. Pyykkoe (Helsinki) W. Nieuwpoort (Groningen) N. Roesch (Muenchen) R. M. Pitzer (Columbus) B. Johansson (Uppsala) W. H. E. Schwarz (Siegen) Those who are interested to participate should send the preliminary application form by ordinary mail to: Dr. Michael Dolg before December 22, 1993: after December 22, 1993: Department of Chemistry Institut fuer Theoretische Chemie The Ohio State University Universitaet Stuttgart 120 West 18th Avenue Pfaffenwaldring 55 Columbus, Ohio 43210 70569 Stuttgart USA Germany FAX: (+)01-614-292-1685 FAX: (+)049-711-685-4442 Tel: (+)01-614-292-6183 Tel: (+)049-711-685-4399 or by electronic mail to: mdolg@hydrogen.mps.ohio-state.edu cfat1019@servus.rus.uni-stuttgart.de The second announcement will be published in early 1994. For information on the 2nd International Conference on f-Elements please contact: Prof. L. Niinistoe ICFE-2, Conference Chairman Helsinki University of Technology Department of Chemical Engineering Kemistintie 1 FIN-02150 Espoo, Finland Telefax +358-0-462-373 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ PRELIMINARY APPLICATION FORM: (Please use block letters !) ================================================================================ I am interested to participate in the Workshop "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 NAME: TITLE: ---------------------------------------------------------------------------- ADRESS: ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- ---------------------------------------------------------------------------- TEL: ---------------------------------------------------------------------------- FAX: ---------------------------------------------------------------------------- E-MAIL: ---------------------------------------------------------------------------- I'm interested in giving a presentation (20 minutes): to present a poster : to present a poster : (Preliminary) title: PLEASE RETURN BY DECEMBER 31, 1993 ================================================================================ . From SATYAM@vms.cis.pitt.edu Mon Oct 18 18:19:00 1993 Date: Mon, 18 Oct 1993 23:19 EST From: SATYAM@vms.cis.pitt.edu Subject: Sparse Matrix..When can one say so ? To: chemistry@ccl.net Message-Id: <01H49XE6KT1S9BW2ZW@vms.cis.pitt.edu> Hello Fellow netters, Q1a. When can one definitely say that the given matrix is a Sparse Matrix ? or Q1b. Can one say if for each diagonal element there are 10% (of the order of matrix) elements are non-zero, that the matrix is a sparse matrix? Q2. In any quantum calculation (ab initio or semiempirical) when can one say that the overlap matrix is sparse (In case of Large Systems- like proteins) ? Q2b. What is the appropiate cutoff value for the overlap matrix element before one can neglect it, enabling one to treat that matrix as sparse matrix.? Thank you all in advance. I will summarize the responses if enough interest is there. satyam satyam@vms.cis.pitt.edu ----------------------------- FROM PITT----------------------------- | Dr. Satyam Priyadarshy | | Department of Chemistry | | Chevron Science Center H H I I I EEEE I I I | | University of Pittsburgh H H I I I E I I I | | Pittsburgh, PA 15260 HHHHH IIIII = EEEE IIIII | | Phone (412) 6241217 (W) H H I E I | | (412) 2474652 (H) H H I EEEE I | | Fax (412) 6248552 | | Email: satyam@vms.cis.pitt.edu | --------------------------------------------------------------------