From dgallis@syr.edu Tue Feb 24 03:13:56 1998 Received: from mailbox.syr.edu for dgallis@syr.edu by www.ccl.net (8.8.3/950822.1) id CAA19709; Tue, 24 Feb 1998 02:39:51 -0500 (EST) Received: from syr.edu (sudial0201-071.syr.edu [128.230.1.71]) by mailbox.syr.edu (8.8.8/8.8.8) with ESMTP id CAA07545 for ; Tue, 24 Feb 1998 02:39:50 -0500 (EST) Message-ID: <34F27C86.41C006FC@syr.edu> Date: Tue, 24 Feb 1998 02:53:42 -0500 From: Damian Gregory Allis X-Mailer: Mozilla 4.03 [en] (Win95; U) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Rh/Mn basis sets, DeFT Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Greetings all! I've a quick one for somebody. I'm running some metal-containing boron clusters through the DFT gauntlet with the DeFT package, and am having difficulty setting up my basis sets for Rhodium and Manganese. If anyone could help with the numbers AND the formatting of the numbers for the program, it would be much appreciated. Also, if anyone is well versed in DeFT (the package, not a misprint) in general, and is willing to field some questions, please let me know. thanks again, Damian Allis ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Campus Address: | Home Address: | Chemistry Address: 923 Westcott St. | 6391 East Seneca Trpk. | 2-023 Center for Sci&Tech Syracuse, NY 13210 | Jamesville, NY 13078 | Syracuse University (315) 423-9602 | email: dgallis@syr.edu | Syracuse, NY 13244 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~#8^(= -)*-+-< everything about me: web.syr.edu/~dgallis/ for "me" at NPAC: www.npac.syr.edu/users/dgallis/homepage/ Cornucopia Music: www.cornucopiamusic.com/ From chburger@aci.unizh.ch Tue Feb 24 10:13:59 1998 Received: from rzusuntk.unizh.ch for chburger@aci.unizh.ch by www.ccl.net (8.8.3/950822.1) id KAA21770; Tue, 24 Feb 1998 10:09:17 -0500 (EST) Received: [from rzusgi.unizh.ch (chburger@rzusgi.unizh.ch [130.60.64.19]) by rzusuntk.unizh.ch (8.8.5/SMI-5.25) with SMTP id QAA04201 for ; Tue, 24 Feb 1998 16:09:14 +0100 (MET)] Date: Tue, 24 Feb 1998 16:09:13 +0100 (MET) From: "Dr. Peter Burger" To: CHEMISTRY@www.ccl.net Subject: CCL: Transition State Search w. Turbomole Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL fellows, is there a way to perform a transition state search with the stand-alone version of Turbomole, i.e. _not_ within the Insight-II? Many thanks in advance, Peter Burger ------------------------------- Peter Burger Unversity of Zuerich chburger@aci.unizh.ch From jola@neon.ch.pwr.wroc.pl Tue Feb 24 13:14:01 1998 Received: from neon.ch.pwr.wroc.pl for jola@neon.ch.pwr.wroc.pl by www.ccl.net (8.8.3/950822.1) id MAA24357; Tue, 24 Feb 1998 12:34:58 -0500 (EST) Received: from neon.ch.pwr.wroc.pl (localhost [127.0.0.1]) by neon.ch.pwr.wroc.pl (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id SAA26578 for ; Tue, 24 Feb 1998 18:33:28 +0100 Sender: jola@neon.ch.pwr.wroc.pl Message-ID: <34F30468.167E@neon.ch.pwr.wroc.pl> Date: Tue, 24 Feb 1998 18:33:28 +0100 From: Jolanta Grembecka Organization: Wroclaw University of Technology X-Mailer: Mozilla 3.01SGoldC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: (no subject) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Are there the posibility to analyse the grid of the electrostatic potential in Cube calculated with g94? I use cubman but this program prints only the global minimum and maximum of the electrostatic potential. I am interested in finding the exact value of the local minimas and maximas of the electrostatic potential but I do not know any program which I can use for this purpose. Please help me if anyone know any program with these possibilities. Jola Grembecka My e-mail is: jola@neon.ch.pwr.wroc.pl From daizadeh@kappa.ucdavis.edu Tue Feb 24 15:14:03 1998 Received: from kappa.ucdavis.edu for daizadeh@kappa.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id OAA25038; Tue, 24 Feb 1998 14:29:57 -0500 (EST) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id LAA26867; Tue, 24 Feb 1998 11:35:14 -0800 From: "Iraj Daizadeh" Message-Id: <9802241135.ZM26865@kappa.ucdavis.edu> Date: Tue, 24 Feb 1998 11:35:14 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Fock matrix. Cc: daizadeh@kappa.ucdavis.edu, guo@indigo.ucdavis.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. Is the FOCK matrix that is printed out from Gaussian 94 from F'C'=eC' or is it from: FC = eSC? The molecular orbital coefficients must be C (not C') with eigenvalues e. Thank you. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu