From lim@rani.chem.yale.edu Tue Jan 6 01:13:11 1998 Received: from rani.chem.yale.edu for lim@rani.chem.yale.edu by www.ccl.net (8.8.3/950822.1) id AAA12537; Tue, 6 Jan 1998 00:19:54 -0500 (EST) Received: by rani.chem.yale.edu; Tue, 6 Jan 98 00:19:56 -0500 From: Dongchul Lim Message-Id: <9801060519.AA00877@rani.chem.yale.edu> Subject: X11/Motif version of CAMEO available To: chemistry@www.ccl.net (Computational Chemistry) Date: Tue, 6 Jan 98 0:19:54 EST X-Mailer: ELM [version 2.3 PL11] ************************************************************** ********** C A M E O ************** ********** ------------- ************** ********** Prof. William L. Jorgensen Group ************** ********** Dept. of Chemistry, Yale Univ. ************** ************************************************************** CAMEO (Computer Assisted Mechanistic Evaluation of Organic reactions) is a modular expert system, a computer program that predict the products of organic reactions given starting materials, reagents, and conditions. Although CAMEO has been mainly developed for the VAX/VMS system originally, our recent efforts made it also available on Macintosh and X11/Motif. Detailed description of X11/Motif version of CAMEO is available from our web page, http://zarbi.chem.yale.edu/programs/boss/CAMEO/index.html Thank you very much for your interest. -- Dongchul Lim, Dept of Chemistry, Yale Univ 225 Prospect St, New Haven, CT 06520, USA lim@rani.chem.yale.edu From N.Goldberg@tu-bs.de Tue Jan 6 04:13:29 1998 Received: from rzcomm1.rz.tu-bs.de for N.Goldberg@tu-bs.de by www.ccl.net (8.8.3/950822.1) id EAA13510; Tue, 6 Jan 1998 04:04:28 -0500 (EST) Received: from tu-bs.de (bonding.org-chem.nat.tu-bs.de [134.169.19.161]) by rzcomm1.rz.tu-bs.de (8.8.6/8.8.6) with ESMTP id KAA20890 for ; Tue, 6 Jan 1998 10:03:57 +0100 (MET) Message-ID: <34B1F4AE.1845D56E@tu-bs.de> Date: Tue, 06 Jan 1998 10:09:03 +0100 From: Norman Goldberg Organization: TU-Braunschweig X-Mailer: Mozilla 4.03 [de] (Win95; I) MIME-Version: 1.0 To: Computational Chemistry Subject: Vizualisation of Gaussian output Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit A succesfull '98 to you all! Does someone out there know a convenient way to convert Gaussian output files (on unix machines) into decent publishable structures that can easily be modified (labelled, etc.) under Win95 and then imported into 'word'? Thanks for your help Norman -- ______________________________________ Dr. Norman Goldberg (N.Goldberg@tu-bs.de) Technische Universitaet Braunschweig Institut fuer Organische Chemie Hagenring 30 D-38106 Braunschweig (FRG) Tel.: +(0)531-391-5312 Fax : +(0)531-391-5388 ______________________________________ From pang@iris.chem.cuhk.edu.hk Tue Jan 6 11:13:18 1998 Received: from iris.chem.cuhk.edu.hk for pang@iris.chem.cuhk.edu.hk by www.ccl.net (8.8.3/950822.1) id KAA15727; Tue, 6 Jan 1998 10:22:14 -0500 (EST) Received: by iris.chem.cuhk.edu.hk (940816.SGI.8.6.9/940406.SGI.AUTO) id XAA06854; Tue, 6 Jan 1998 23:23:12 +0800 Date: Tue, 6 Jan 1998 23:23:08 +0800 (HKT) From: Pang Siu Kwong To: chemistry@www.ccl.net Subject: dispersion and repulsion interaction Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello! The dispersion and repulsion interaction can be expressed by E=(-3/4)*N*A*B*C N(packing number)=3.1416*{[r(solute)+r(solvent)]^2}/{[r(solvent)]^2} A=a(solute)*a(solvent) B=e(solvent)*e(solute)/[e(solvent)+e(solute)] C=1/{[r(solvent)+r(solute)]^6} a=mean (static) molecular polarizability e=mean of molecular excitation energy r=radius of molecule Reference: 1. S. Miertus, V. Frecer, M. Majekova, Journal of Molecular Structure(Theochem), 179 (1988)353-356 2. V. Frecer, S. Miertus, M. Majekova, Journal of Moleuclar Structure(Theochem), 227 (1991)157-173 According to references, e=-2*E(HOMO). Why? How to determine the mean molecular polarizability through any theories? I know that Gaussian 94 has polar command and it gives the 6 values (tensors) of exact polarizability of molecule. Is it possible to transform these values to mean molecular polarizability? Thank you for your attention. Patrick Pang