From chemistry-request@server.ccl.net Wed Apr 19 04:34:42 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA30145 for ; Wed, 19 Apr 2000 04:34:41 -0400 Received: from ensaia.inpl-nancy.fr (ensaia.inpl-nancy.fr [192.93.11.1]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id EAA00762 for ; Wed, 19 Apr 2000 04:34:14 -0400 (EDT) From: Eric.Lichtfouse@ensaia.inpl-nancy.fr Received: from [192.93.11.113] (lichtfouse.ensaia.inpl-nancy.fr [192.93.11.113]) by ensaia.inpl-nancy.fr (8.9.3/8.9.3/14-04-1999) with ESMTP id KAA15778; Wed, 19 Apr 2000 10:20:52 +0200 (MET DST) X-Sender: lichtfou@ensaia.inpl-nancy.fr Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Date: Wed, 19 Apr 2000 10:26:24 +0200 To: amber@cgl.ucsf.edu, APPLSPEC@listserv.uga.edu, cache@pacificu.edu, CHEMCHAT@UAFSYSB.UARK.EDU, CHEME-L@ULKYVM.LOUISVILLE.EDU, CHEMED-L@atlantis.uwf.edu, CHEMIG@LIST.NIH.GOV, CHEMISTRY@www.ccl.net, ICS-L@UMDD.UMD.EDU, isisforum-l@mdli.com, listproc@msi.com, MOL-DIVERSITY@LISTSERV.ARIZONA.EDU, molecular-dynamics-news@mailbase.ac.uk, pdb-l@rcsb.org, PHILCHEM@VM.SC.EDU, PLASMACHEM-L@LISTSERV.SYR.EDU, POLYMER@TECHUNIX.TECHNION.AC.IL, SAFETY@LIST.UVM.EDU, ToxList@esc.syrres.com, ucair-lib@twu.edu Subject: Stable Isotope and Environmental Chemistry Meetings Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id EAA30146 Please circulate these announcements to colleagues. 1st French Meeting on Environmental Chemistry 1st French Meeting on Stable Isotopes NANCY, 13-15 DECEMBER 2000 Invited speakers Guy OURISSON, president of the French Science Academy Gérard MARTIN, founder of Eurofins Scientific Ltd "Come and enjoy sound science, friendly discussions, good food and fine arts in Nancy!" For full information, please contact Eric: Eric.Lichtfouse@ensaia.inpl-nancy.fr Tel.-Fax (33) 3 83 59 58 99 http://www.nancy.inra.fr, http://www.palais-congres-nancy.com, http://www.ot-nancy From chemistry-request@server.ccl.net Wed Apr 19 06:33:58 2000 Received: from mserv3.dl.ac.uk (root@mserv3.dl.ac.uk [148.79.80.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA30524 for ; Wed, 19 Apr 2000 06:33:58 -0400 Received: from mserv1.dl.ac.uk (root@mserv1.dl.ac.uk [148.79.160.65]) by mserv3.dl.ac.uk (8.9.3/8.9.3/[ref postmaster@dl.ac.uk]) with ESMTP id LAA03057 for ; Wed, 19 Apr 2000 11:34:07 +0100 Received: from dl.ac.uk (tca8.dl.ac.uk [193.62.112.106]) by mserv1.dl.ac.uk with ESMTP id LAA26764 (8.8.8/5.4[ref postmaster@dl.ac.uk] for dl.ac.uk from h.j.j.vandam@dl.ac.uk); Wed, 19 Apr 2000 11:33:51 +0100 (BST) Precedence: first-class Sender: H.J.J.VanDam@dl.ac.uk Message-ID: <38FD8870.7DEDE76@dl.ac.uk> Date: Wed, 19 Apr 2000 11:20:32 +0100 From: Huub van Dam Organization: CCLRC Daresbury Laboratory X-Mailer: Mozilla 4.05 [en] (X11; I; OSF1 V4.0 alpha) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Lebedev-Laikov grids available Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear colleagues, Following a discussion on CCL about the accuracy of the original Lebedev grids a fortran implementation of the code required to generate the recently recomputed Lebedev grids (16 digit precision) has been uploaded to the CCL archive: http://www.ccl.net/cca/software/SOURCES/FORTRAN/Lebedev-Laikov-Grids/ ftp://ftp.ccl.net/pub/chemistry/software/SOURCES/FORTRAN/Lebedev-Laikov-Grids/ The code implements the grids described in: V.I. Lebedev, and D.N. Laikov, "A quadrature formula for the sphere of the 131st algebraic order of accuracy" Doklady Mathematics, Vol. 59, No. 3, 1999, pp. 477-481. These routines are based on C code provided by Dmitri Laikov (laikov@chem.msu.ru). Christoph van Wuellen (Christoph.van.Wuellen@Ruhr-Uni-Bochum.De) has made the effort to obtain the code and convert it to Fortran77, and he obtained Dmitri's kind permission to make the routines publically available. Many thanks to Dmitri and Christoph for making the code available. Huub van Dam -- ======================================================================== Huub van Dam E-mail: h.j.j.vandam@dl.ac.uk CCLRC Daresbury Laboratory phone: +44-1925-603362 Daresbury, Warrington fax: +44-1925-603634 Cheshire, UK WA4 4AD ======================================================================== From chemistry-request@server.ccl.net Wed Apr 19 09:46:57 2000 Received: from gatekeeper.bnfl.co.uk ([193.35.7.249]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA32312 for ; Wed, 19 Apr 2000 09:46:55 -0400 From: scott.l.owens@bnfl.com Received: by gatekeeper.bnfl.co.uk; id OAA13115; Wed, 19 Apr 2000 14:46:52 +0100 (BST) Received: from ant008-mailsweeper(10.128.8.60) by gatekeeper.bnfl.co.uk via smap (3.2) id xma013067; Wed, 19 Apr 00 14:46:46 +0100 Received: from ASN027.bnfl.com (unverified) by ANT008.SPR.BNFL.COM (Content Technologies SMTPRS 2.0.15) with ESMTP id for ; Wed, 19 Apr 2000 14:55:31 +0100 Received: from BNotesMTA1.sell.bnfl.com ([10.10.1.149]) by ASN027.bnfl.com (8.8.5/8.8.5) with SMTP id OAA02543 for ; Wed, 19 Apr 2000 14:44:46 +0100 (BST) Received: by BNotesMTA1.sell.bnfl.com(Lotus SMTP MTA v4.6.1 (569.2 2-6-1998)) id 002568C6.005115F3 ; Wed, 19 Apr 2000 14:45:40 +0000 X-Lotus-FromDomain: BNFL To: CHEMISTRY@ccl.net Message-Id: <002568C6.0050A76C.00@BNotesMTA1.sell.bnfl.com> Date: Wed, 19 Apr 2000 14:45:54 +0000 Subject: Semi empirical parameterisation for Transition elements MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Hi there all, I am interested in modelling some transition metal complexes using MOPAC2000, however the parameter set for these elements is pretty meagre. Are there any resources for these semi-empirical parameters as there are for the basis sets (as in the PNL database). If not is there anyone who has parameters who would be willing to let them "go public". Will summarise any responses for the list. Scott Owens slo1@bnfl.com From chemistry-request@server.ccl.net Wed Apr 19 19:23:07 2000 Received: from wavefun.com ([216.217.70.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA02470 for ; Wed, 19 Apr 2000 19:23:05 -0400 From: yu@wavefun.com Date: Wed, 19 Apr 2000 16:32:26 -0700 Message-Id: <10004191632.ZM17941@wavefun.com > In-Reply-To: scott.l.owens@bnfl.com "CCL:Semi empirical parameterisation for Transition elements" (Apr 19, 2:45pm) References: <002568C6.0050A76C.00@BNotesMTA1.sell.bnfl.com> X-Mailer: Z-Mail-SGI (3.2S.3 08feb96 MediaMail) To: scott.l.owens@bnfl.com Subject: Re: CCL:Semi empirical parameterisation for Transition elements Cc: CHEMISTRY@ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii On Apr 19, 2:45pm, scott.l.owens@bnfl.com wrote: > Subject: CCL:Semi empirical parameterisation for Transition elements > Hi there all, > > I am interested in modelling some transition metal complexes using > MOPAC2000, however the parameter set for these elements is pretty meagre. > Are there any resources for these semi-empirical parameters as there are > for the basis sets (as in the PNL database). If not is there anyone who has > parameters who would be willing to let them "go public". > Will summarise any responses for the list. > > Scott Owens > slo1@bnfl.com We, Wavefunction, do have semiempirical parameters covering almost all transition metels, and anybody can download them from our ftp side (ftp.wavefun.com). But I don't know whether our parameters match the methods used in MOPAC2000. If it doesn't, our SPARTAN series would be a natural choice. Jianguo Yu -- +-----------------------+------------------+-------------------------+ |Jianguo Yu, Ph.D. | ______________ | E-Mail: yu@wavefun.com | |Computational Chemist | \ _________ / | Phone: (949)955-2120 | |Wavefunction Inc. | \ \\\\\\\\/ | Fax: (949)955-2118 | |18401 Von Karman | \ \\\\\/ | "The doctrines observe | |Suite 370 | \ \\/ | nature" | |Irvine, CA 92612 | \/ | Lao-tzu (604-531 B.C.)| +----------------------http://www.wavefun.com------------------------+