From dusinger@pop.erols.com Sun May 24 00:17:56 1998 Received: from smtp1.erols.com (smtp1.erols.com [207.172.3.234]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id AAA06438 Sun, 24 May 1998 00:17:56 -0400 (EDT) Received: from dirk (207-172-87-56.s56.tnt6.brd.erols.com [207.172.87.56]) by smtp1.erols.com (8.8.8/8.8.5) with SMTP id AAA03151 for ; Sun, 24 May 1998 00:17:56 -0400 (EDT) Message-Id: <199805240417.AAA03151@smtp1.erols.com> From: "Dirk Singer" To: chemistry@www.ccl.net Date: Sun, 24 May 1998 00:17:21 -6 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Visualization of PES in cylindrical coordinates Reply-to: dusinger@erols.com Return-receipt-to: dusinger@erols.com Priority: normal Dear CCLers, maybe somebody in this group can help me. I want to visualize a potential energy surface for the interactions between two molecules in cylindrical coordinates. Mathematica and Maple are able to do this, but I have neither of them available. Thus, I would a appreciate any suggestions for programs capable of visualization in cylindrical coordinates, prefreable in colour, but good grey-shading would also be fine. Thanks in advance Dirk Dr. Dirk Singer Phone: (202) 806 9538 Howard University Fax: (202) 806 5442 Dep. of Chemistry E-Mail: dusinger@erols.com 525 College St., NW Washington, DC 20059 From gammadas@telis.org Sun May 24 13:07:07 1998 Received: from mail-01.telis.org (mail-01.telis.org [204.71.76.230]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id NAA07723 Sun, 24 May 1998 13:07:06 -0400 (EDT) Received: from [207.49.121.202] (s05-pm15.snaustel.campus.mci.net [207.49.121.202]) by mail-01.telis.org (8.9.0/8.8.8) with SMTP id KAA18759 for ; Sun, 24 May 1998 10:06:24 -0700 (PDT) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sun, 24 May 1998 19:57:39 -0500 To: chemistry@www.ccl.net From: gammadas@telis.org (Goutam Das) Subject: CCL: website for opt fragment geom? Dear CCLer's: Is there a website having opt geom's (as well as exptal geoms) of molecules at different levels of theory and would anybody kindly send me the address? I am planning to do some calculations on a big molecule and use fragment geometries as bldg blks. I know I could get this from literature, but a searchable website would be extremely convenient. Thanx very much beforehand. 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@telis.org goutam.das@betzdearborn.com