From helden@gaucho.ucsb.edu Fri Jan 6 01:34:12 1995 Received: from hub.ucsb.edu for helden@gaucho.ucsb.edu by www.ccl.net (8.6.9/930601.1506) id AAA01633; Fri, 6 Jan 1995 00:46:41 -0500 Received: from gaucho.ucsb.edu by hub.ucsb.edu; id AA19636 sendmail 4.1/UCSB-2.1-sun Thu, 5 Jan 95 21:46:39 PST for CHEMISTRY@ccl.net Received: by gaucho.ucsb.edu (AIX 3.2/UCB 5.64/4.03) id AA19545; Thu, 5 Jan 1995 21:40:54 -0800 From: helden@gaucho.ucsb.edu (Gert von Helden) Message-Id: <9501060540.AA19545@gaucho.ucsb.edu> Subject: vdW parameters, collision integrals To: CHEMISTRY@ccl.net Date: Thu, 5 Jan 1995 21:40:53 +22305458 (PST) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 1133 Hello there, Can someone please point me to values for van der Waals interaction between small molecules and rare gases (helium). I am interested in rmin and well depth values for the interaction between hydrogen (bound to carbon), carbon (graphite) and oxygen (ether, water) with helium. I tried to get some of these values by ab-initio calculations but it seems that very high levels of theory are needed to get good values. I do have the amber parameters but maybe there are some better/more up to date values. In a related question: Does anybody know of tabulated values for collision integrals for an exponetial - r**-6 - r**-4 (the r**-4 is not that important) potential? If not, does someone have a (fortran) program to calculate collision integrals? Thanks, Gert ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + Gert von Helden, Dept. of Chemistry, UCSB, Santa Barbara, CA 93106 + + Tel : 805-893-2673, Fax : 805-893-8703 + + E-mail: helden@gaucho.ucsb.edu + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From tominaga@st.rim.or.jp Fri Jan 6 10:34:24 1995 Received: from mail.st.rim.or.jp for tominaga@st.rim.or.jp by www.ccl.net (8.6.9/930601.1506) id JAA06532; Fri, 6 Jan 1995 09:48:43 -0500 Received: from [202.255.181.58] (ppp025.st.rim.or.jp [202.255.181.58]) by mail.st.rim.or.jp (8.6.9+2.4W/3.3W-rim1.0) with SMTP id XAA18186 for ; Fri, 6 Jan 1995 23:48:20 +0900 Message-Id: <199501061448.XAA18186@mail.st.rim.or.jp> Date: Fri, 6 Jan 1995 23:50:35 +0000 To: Chemistry@ccl.net From: tominaga@st.rim.or.jp (Junji Tominaga) X-Sender: tominaga@mail.st.rim.or.jp (Unverified) Subject: registration to your Computational Chemistry Mailing List MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.7-J12) Dear Sir I would like to registrate my name to your mailing list. I am a research scientist of TDK Corp.( recording media company of Japan), and also I have been a visiting fellow of Cranfield University of UK since last year. I got my Ph.D. in UK of material science, especially ceramic thin films. I have studied chalcogenide alloys for optical recording media since then in TDK R&D center in Japan. Especially, I am now very interested in modeling the structures of chalcogenide alloys of Te, Ge and Sb, and possibly I would like to find the poteitial parameters for the molecular dynamics simulation because there have not existed these potential parameters so far. I would like to find many hints to find them through this mailing list. Yours Sincerely Dr. J. TOMINAGA Accociated chief scientist of TDK and visiting fellow of SIMS of Cranfield University UK. From klein@quantix.u-strasbg.fr Fri Jan 6 11:34:20 1995 Received: from quantix.u-strasbg.fr for klein@quantix.u-strasbg.fr by www.ccl.net (8.6.9/930601.1506) id LAA08980; Fri, 6 Jan 1995 11:32:11 -0500 From: Received: by quantix.u-strasbg.fr (AIX 3.2/UCB 5.64/4.03) id AA35081; Fri, 6 Jan 1995 17:33:02 +0100 Date: Fri, 6 Jan 1995 17:33:02 +0100 Message-Id: <9501061633.AA35081@quantix.u-strasbg.fr> To: chemistry@ccl.net Subject: general references about geometry optimisation Cc: *@quantix.u-strasbg.fr Dear Netters, I'm looking for general articles (or books) explaining the basic principles involved in geometry optimization algorithms and dealing with the differences between them, i.e. why such algorithm should better be used in one case than an other one. I'm particularly interested in these three methods: (for the Hessian update) Broyden-Fletcher-Goldfarb-Shanno Broyden-Powell Meyer Please NO MATHEMATICAL references!! Thanks in advance. S. Klein Any reply should be send to klein@quantix.u-strasbg.fr I'll send a summary. From DOMEL@ichf.edu.pl Fri Jan 6 11:56:45 1995 Received: from plearn.edu.pl for DOMEL@ichf.edu.pl by www.ccl.net (8.6.9/930601.1506) id LAA08772; Fri, 6 Jan 1995 11:19:29 -0500 Received: from alfa.ichf.edu.pl by plearn.edu.pl (IBM VM SMTP V2R1) with TCP; Fri, 06 Jan 95 17:18:34 CET Received: from ICHF/SMTPQUEUE by alfa.ichf.edu.pl (Mercury 1.20); 6 Jan 95 17:19:21 MEZ-2 Received: from SMTPQUEUE by ICHF (Mercury 1.20); 6 Jan 95 16:13:47 MEZ-2 From: "Wojtek Domalewski" Organization: Institute of Physical Chemistry PAN To: chemistry@ccl.net Date: Fri, 6 Jan 1995 16:13:40 MEZ-1 Subject: a request. Reply-to: domel@ichf.edu.pl X-Confirm-Reading-To: domel@ichf.edu.pl X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <33648AF5177@alfa.ichf.edu.pl> I am looking for a program for conversion of NMR spectrum (one very wide line) saved as PCX (DOS-Windows) graphic file into (x,y) text file. Any suggestions will be valuable for me, . Thanks, --------------------------------------------------------- Wojtek Domalewski, Institute of Organic Chemistry PAN NMR Laboratory, Warsaw, 44/52 Kasprzaka, PL-01224, voice (+48 22) 32 09 04, fax 32 66 81, e-mail domel@ichf.edu.pl --------------------------------------------------------- . From nmills@alchemy.chem.trinity.edu Fri Jan 6 14:34:24 1995 Received: from VM1.TUCC.TRINITY.EDU for nmills@alchemy.chem.trinity.edu by www.ccl.net (8.6.9/930601.1506) id OAA12278; Fri, 6 Jan 1995 14:10:16 -0500 Received: from alchemy.chem.trinity.edu by VM1.TUCC.TRINITY.EDU (IBM VM SMTP V2R2) with TCP; Fri, 06 Jan 95 13:08:58 CST Received: by alchemy.chem.trinity.edu (911016.SGI/911001.SGI) for @vm1.tucc.trinity.edu:chemistry@ccl.net id AA23372; Fri, 6 Jan 95 02:17:51 -0600 Date: Fri, 6 Jan 95 02:17:51 -0600 From: nmills@alchemy.chem.trinity.edu (nancy mills) Message-Id: <9501060817.AA23372@alchemy.chem.trinity.edu> To: chemistry@ccl.net Subject: Turbomole in stand-alone mode Netters, Has anyone used Turbomole from Biosym in stand alone mode, that is without using the Insight "front end"? Please direct replies to me, not the net. Nancy Mills nmills@trinity.edu Department of Chemistry voice (210) 736-7317 Trinity University fax (210) 736-7569 San Antonio, TX 78212-7200