From chemistry-request@server.ccl.net Tue Dec 14 04:52:31 1999 Received: from myamlak.ch.uj.edu.pl (myamlak.ch.uj.edu.pl [149.156.71.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA10349; Tue, 14 Dec 1999 04:52:25 -0500 Received: from localhost (mrozek@localhost) by myamlak.ch.uj.edu.pl (8.9.3/8.9.3) with ESMTP id JAA14061; Tue, 14 Dec 1999 09:37:01 +0100 (MET) Date: Tue, 14 Dec 1999 09:37:01 +0100 (MET) From: Janusz Mrozek X-Sender: mrozek@myamlak.ch.uj.edu.pl To: chemistry@ccl.net cc: CHEMISTRY@ccl.net Subject: Re: Column editor In-Reply-To: <3852A643.3CDD48AB@pc16154.pharmazie.uni-marburg.de> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Nedit, available at the ftp site of ftp.fnal.gov is capable, among many other features, of editing rectangular pieces of text. Regards, Janusz Mrozek From chemistry-request@server.ccl.net Tue Dec 14 04:59:25 1999 Received: from relay.uni-heidelberg.de (relay.uni-heidelberg.de [129.206.100.212]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA10384 for ; Tue, 14 Dec 1999 04:59:24 -0500 Received: from relay.urz.uni-heidelberg.de (relay-eth.urz.uni-heidelberg.de [129.206.100.201]) by relay.uni-heidelberg.de (8.9.1b+Sun/8.9.1) with ESMTP id JAA22614 for ; Tue, 14 Dec 1999 09:48:55 +0100 (MET) Received: from mail.urz.uni-heidelberg.de (mail.urz.uni-heidelberg.de [129.206.119.234]) by relay.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id JAA21904 for ; Tue, 14 Dec 1999 09:48:09 +0100 (MET) Received: from aixterm7.urz.uni-heidelberg.de (ft7@aixterm7.urz.uni-heidelberg.de [129.206.119.47]) by mail.urz.uni-heidelberg.de (8.8.8/8.8.8) with ESMTP id JAA25338 for ; Tue, 14 Dec 1999 09:48:54 +0100 Received: (from ft7@localhost) by aixterm7.urz.uni-heidelberg.de (AIX4.2/UCB 8.7/8.7) id JAA34566; Tue, 14 Dec 1999 09:48:53 +0100 (CET) Date: Tue, 14 Dec 1999 09:48:53 +0100 (CET) From: Rainer Remenyi X-Sender: ft7@aixterm7.urz.uni-heidelberg.de To: chemistry@ccl.net Subject: Zindo Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters I want to use ZINDO in Gaussian98 to calculate UV-Vis Spactra of Cu(II) Complexes. The calculations stop with the error : Error: NBasis= 81 but NBZDO=86 . What is the error, is ZINDO not parameterised for Cu? Rainer Remenyi University Heidelberg mail ft7@ix.urz.uni-heidelberg.de From chemistry-request@server.ccl.net Tue Dec 14 05:35:59 1999 Received: from router.dongu.donetsk.ua (dipt-gw.dongu.donetsk.ua [195.184.198.253] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA10679 for ; Tue, 14 Dec 1999 05:34:26 -0500 Received: by router.dongu.donetsk.ua (8.8.7/8.8.7/dongu) with ESMTP id LAA07313; Tue, 14 Dec 1999 11:27:13 +0200 (EET) Message-ID: <38560D25.CD35ABCD@dongu.donetsk.ua> Date: Tue, 14 Dec 1999 11:26:00 +0200 From: AnChem Organization: ChemFac of DonSU X-Mailer: Mozilla 4.5 [en] (Win95; I) X-Accept-Language: en,ru MIME-Version: 1.0 To: chemistry@ccl.net Subject: Matrix Modifiers Content-Type: text/plain; charset=koi8-r Content-Transfer-Encoding: 7bit Hello! I am working now at the problem of computer modelling of high-temperature reactions between Matrix Modificator and other components of Matrix and Analyte in Atomic Absorption Spectrometry with Electrothermal Atomizers. I have downloaded ASTRA4, but I am not satisfied by it, I've downloaded ChemSage (demo-version), but it is not calculating any systems except included demo. Can anybody help me in this problem ? Sincerely, Sergey N. Romanov aas@dongu.donetsk.ua From chemistry-request@server.ccl.net Tue Dec 14 06:37:25 1999 Received: from smtprelay.ruc.dk (smtprelay.ruc.dk [130.225.220.22]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA10997 for ; Tue, 14 Dec 1999 06:37:24 -0500 Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtprelay.ruc.dk (8.9.3/8.9.3) with ESMTP id LAA16629; Tue, 14 Dec 1999 11:24:23 +0100 (MET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.40); 14 Dec 99 11:26:54 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.40); 14 Dec 99 11:26:45 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@ccl.net, smcmilla@nwu.edu, dasf@ifi.unicamp.br Date: Tue, 14 Dec 1999 11:26:32 +0100 Subject: CCL:ZINDO not parameterized for Cl? CC: kristine.andersen@leo-pharma.com Priority: normal X-mailer: Pegasus Mail for Windows (v2.23) Message-ID: <72D4C00B77@virgil.ruc.dk> Scott McMillan Demetrio Antonio da Silva Filho - doutorado Dear Scott & Demetrio: > ..... > Can someone confirm that ZINDO, as implemented in G98, is > parameterized for Cl or offer suggestions on how to perform these > calculations? In many versions of ZINDO, e.g., ZINDO/S in HyperChem, Chlorine is not parameterized. You may try the ZINDO/S parameters for chlorine suggested by Kristine B. Andersen, Acta Chem. Scand. 53, 222-229 (1999), : zeta = 2.03333 Is = 26.85 eV Ip = 13.86 eV beta = -19.00 eV F0 = 10.8662 eV F2 = 6.44670 eV G1 = 8.80224 eV See the original publication by Kristine for a demonstration of the performance of these parameters in calculations on a few organic compounds (chlorine derivatives og naphthazarin and related species). Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Phone: +45 4674 2000 (RUC) Department of Chemistry +45 4674 2710 (direct) Roskilde University (RUC) Fax: +45 4674 3011 P.O.Box 260 E-Mail: JSL@virgil.ruc.dk DK-4000 Roskilde, Denmark http://www.rub.ruc.dk/dis/chem/psos/ =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@server.ccl.net Tue Dec 14 07:28:15 1999 Received: from alchemy.yonsei.ac.kr (alchemy.yonsei.ac.kr [165.132.31.11]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA12030 for ; Tue, 14 Dec 1999 07:28:14 -0500 Received: from chroma (chroma.yonsei.ac.kr [165.132.31.52]) by alchemy.yonsei.ac.kr (8.8.8H2/8.8.8) with ESMTP id UAA11033 for ; Tue, 14 Dec 1999 20:16:53 +0900 (KST) Message-ID: <00e401bf4624$d8ed71b0$341f84a5@yonsei.ac.kr> From: "À̼º±¤" To: References: <19991213104306.1428.qmail@nwcst289.netaddress.usa.net> Subject: Re: CCL:Electrostatic potential surface with G98/Chem3D Date: Tue, 14 Dec 1999 20:17:38 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="ks_c_5601-1987" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2919.6600 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2919.6600 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from base64 to 8bit by server.ccl.net id HAA12031 Dear Dr. Kincaid, I recommand you to use gOpenmol program. This program diplay ESP surface using plt format recognized by gOpenMol that tranferred from G98w cube file. In detail, See as follows. http://laaksonen.csc.fi/gopenmol/gopenmol.html http://laaksonen.csc.fi/gopenmol/utility.html -------------------------------------------------------------- Sung Kwang Lee Ph. D Student Analytical Chemistry E-mail lsk@alchemy.yonsei.ac.kr Address Dept.of Chem., Yonsei Univ. Seoul, 120-749, S. Korea Tel 82-2-361-2635 Fax 82-2-364-7050 WWW http://chem.yonsei.ac.kr/~lsk/ , http://www.qspr.pe.kr -------------------------------------------------------------- > Hello, > > Lately I've been trying to generate the electrostatic potential of > organometallic compounds using G98W and Chem3D, however, anytime I try and > generate the ESP surface using Chem3D from the formatted checkpoint file it > says there is an error in the file (it generates the orbitals no trouble). > I've tried generating the cube file directly (cube=potential, prop) but when I > try and read this into chem3d it gives a warning that the density is very low > and doesn't display the ESP surface. > > Any ideas? > > Thanks in advance, > > Kevin Kincaid. > > ____________ > > Kevin Kincaid > chemistry.forums@usa.net > Dublin City University, Ireland From chemistry-request@server.ccl.net Tue Dec 14 15:01:10 1999 Received: from dalton.quimica.unlp.edu.ar (root@dalton.quimica.unlp.edu.ar [163.10.18.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA14655 for ; Tue, 14 Dec 1999 15:00:51 -0500 Received: from bilbo (jubert4.quimica.unlp.edu.ar [163.10.18.18]) by dalton.quimica.unlp.edu.ar (8.9.0/8.9.0) with SMTP id PAA14515 for ; Tue, 14 Dec 1999 15:30:22 -0300 Message-Id: <3.0.1.32.19991214154854.006d0c04@dalton.quimica.unlp.edu.ar> X-Sender: pis_diez@dalton.quimica.unlp.edu.ar X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Tue, 14 Dec 1999 15:48:54 -0300 To: chemistry@ccl.net From: Reinaldo Pis Diez Subject: ZINDO MO coeffs in G98 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear netters, I'm running some jobs using the G98 implementation of Zindo/S. Since this program is not intended to optimize geometries I'm using geometries obtained at other levels of theory, dft for example. However, I was unable to get the MO coeffs printed in the output after the Zindo job. I tried pop(full) and iop(6/7=3) but none worked. Is there any way to print the MO coeffs in the output for a Zindo/S job in G98? Thanks in advance. Regards, Reinaldo From chemistry-request@server.ccl.net Tue Dec 14 20:06:38 1999 Received: from qtp.ufl.edu (zwart.qtp.ufl.edu [128.227.89.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA16057 for ; Tue, 14 Dec 1999 20:06:37 -0500 Received: from icream3 (icream3 [128.227.192.183]) by qtp.ufl.edu (8.9.1a/8.9.1) with SMTP id SAA03460 for ; Tue, 14 Dec 1999 18:55:58 -0500 (EST) Message-Id: <199912142355.SAA03460@qtp.ufl.edu> Date: Tue, 14 Dec 1999 18:55:58 -0500 (EST) From: Stefan Fau Reply-To: Stefan Fau Subject: what programs for big periodic systems To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: GiN8fbqAbSZtFw0kop/BHg== X-Mailer: dtmail 1.3.0 CDE Version 1.3 SunOS 5.7 i86pc i386 Hi CCLers, I'm thinking about a project to calculate small molecules adsorbed to defective surfaces of some crystal. From the literature I know that correlation is important and that my system is not closed shell, i.e. alpha and beta densities are different. So I think that the best method is DFT, using LSDA and (probably) some GGA (i.e. gradient corrected) functional. The problem is that I'm not familiar with the world of periodic calculations, I just know of the existance of two programs in that area: CRYSTAL and CASTEP. Since my surface is defective, I need to cover a surface area of at least 2x2 unit cells and a depth of 3 cells (approx. 18 symmetry unique atoms). So I think I also need analytical gradients of atomic positions vs. energy if I am to finish geometry optimization in a reasonable time. I already know that CRYSTAL does a numerical (gradients based on finite energy differences) optimization, but what about CASTEP? The information I found on the web was not instructive in this respect. So the main questions are: * What programs can optimize systems with with 20 or 45 symmetry independent atoms? * What programs can work with LSDA+GGA DFT methods? * What do these programs cost? * Do they work nicely or are there some points to keep an eye on? I'll summarize in about a week to the list. Thanks in advance, Stefan Fau ______________________________________________________________________ Dr. Stefan Fau fau@qtp.ufl.edu Quantum Theory Project University of Florida Gainesville FL 32611-8435