From gammadas "-at-" telis.org Thu Jun 4 21:19:18 1998 Received: from mail-03.telis.org (mail-03.telis.org [204.71.76.231]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id VAA08014 Thu, 4 Jun 1998 21:19:17 -0400 (EDT) Received: from [207.49.123.73] (s06-pm43.snaustel.campus.mci.net [207.49.123.73]) by mail-03.telis.org (8.9.0/8.8.8) with SMTP id SAA29732 for ; Thu, 4 Jun 1998 18:13:55 -0700 (PDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 4 Jun 1998 20:14:09 -0500 To: chemistry%!at!%www.ccl.net From: gammadas |-at-| telis.org (Goutam Das) Subject: website for opt fragment geom Dear CCLer's: A while ago, I posted a note on the web inquiring about the availability of sites which had optimizations of geometries of all sorts of molecules at different levels of theory. I believe that the Carnegie Mellon Quantum Chemistry Archives are not available on a searchable website. I have got a number of replies and I would like to sincerely thank every one of you who responded. Since this information should be valuable to a number of chemists, I am including the responses in this note: 1. From: d3e102 ^%at%^ emsl.pnl.gov Date: Sun, 24 May 1998 11:20:53 -0700 Subject: Your question To: gammadas*- at -*telis.org MIME-version: 1.0 Dear Dr. Das, We plan to open just such a web site in about 30 days. It will provide information on about 210 small-to-medium size molecules. Optimized geometries will be available for a wide variety of basis sets and levels of theory. This database will be announced over the CCL. Dave -- David Feller | Mail Stop K1-96 Environmental Molecular Sciences Laboratory | 906 Battelle Blvd Battelle Pacific Northwest National Lab | Richland, WA 99352 | e-mail:d3e102 -A_T- emsl.pnl.gov | Fax: (509)-375-6631 2. Date: Sun, 24 May 1998 19:00:13 -0400 (EDT) From: Lyudmila V Moskaleva X-Sender: lmoskal ":at:" paladin.cc.emory.edu To: Goutam Das Subject: Re: CCL:Website for opt fragment geom MIME-Version: 1.0 Dear Goutam: I can recommend you a website owned by Carl Melius: http://herzberg.ca.sandia.gov/~melius/index.html May be this is not exactly what you are looking for, still might be quite helpful for your purposes. This quite extensive database has HF optimized geometries as well as various thermodynamic and thermochemical properties computed at BAC-MP4, BAC-MP2 levels of theory. Lyudmila 3. Date: Mon May 25 12:03:04 1998 (GMT + 0530) From: gadre "-at-" cdac.ernet.in To: gammadas # - at - # telis.org Subject: Re: CCL:website for opt fragment geom? Dear Dr. Das : I have developed a method to do MOLECULAR TAILORING at ab initio method. Would like to compare it with yours if you do not mind it! Which molecule are you interested? Thanks in anticipation.......Shridhar Gadre 4. Date: Tue, 26 May 1998 07:53:00 -0400 From: bartolot # - at - # muffin.ncsc.org (Lee Bartolotti) To: gammadas -A_T- telis.org (Goutam Das), "Bob Gotwals \"Bob2\"" Subject: Re: CCCE: concerns Cc: william #at# mcnc.org, marcie #at# ncsc.org Mime-Version: 1.0 Status: RO X-Status: Hi, You might want to look at: http://www.cpma.u-psud.fr/ccl/525.html This may help you with your database query. Best of luck, Lee Bartolotti -------------------------------------------------------------------------------- Lee Bartolotti, PhD North Carolina Supercomputing Center Computational Scientist 3021 Cornwallis Rd. Research Triangle Park, NC 27709 bartolot #at# ncsc.org (919) 248-1185 (919) 248-1101 FAX (919) 644-0332 1504 Rutoni Drive Hillsborough, North Carolina 27278 -------------------------------------------------------------------------------- Goutam Das GOUTAM DAS, Ph.D RESEARCH SCIENTIST BETZDEARBORN, HPG INC PO BOX 4300 9669 GROGANS MILL ROAD THE WOODLANDS, TX 77387-4300 (H) 281 259 2887 (W) 281 367 6201 ext425 email:gammadas {*at*} telis.org goutam.das-!at!-betzdearborn.com