From chemistry-request@ccl.net Tue Aug 10 04:44:15 2004 Received: from tri-e2k.ethz.ch (tri-e2k.ethz.ch [129.132.112.23]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7A9iDLC006255 for ; Tue, 10 Aug 2004 04:44:14 -0500 Received: from EX4.d.ethz.ch ([82.130.70.27]) by tri-e2k.ethz.ch with Microsoft SMTPSVC(5.0.2195.6713); Tue, 10 Aug 2004 11:52:01 +0200 X-MimeOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: PCM calculation: Too many tesserae. Increase the MxTs. Date: Tue, 10 Aug 2004 11:52:01 +0200 Message-ID: <2D771492BE9D874F93D791361790E7F1028E8B$at$EX4.d.ethz.ch> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: PCM calculation: Too many tesserae. Increase the MxTs. thread-index: AcR+v69LofHoWbEwRvi1ExBaOLDKPQ== From: "Colizzi, Francesco" To: X-OriginalArrivalTime: 10 Aug 2004 09:52:02.0134 (UTC) FILETIME=[AF7DFF60:01C47EBF] X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7A9iFLC006260 Hello, I am trying to perform a PCM calculation with Gaussian98, my molecule has 30 heavy atoms; the input that I use looks like: #HF/6-31++G(d,p) SCF=Tight SCRF=(PCM,Read,Solvent=water) Test [....] TSNUM=60 (I tried also 144) with smaller molecules (20 hatms) It works, otherwise I get a temination error message like: Too many tesserae. Increase the MxTs Error termination via Lnk1e in home/bin/g98/l502.exe How can I solve the problem ?? Thank You in advance Best Regards francesco From chemistry-request@ccl.net Tue Aug 10 11:22:05 2004 Received: from capone.concordia.ca (capone.Concordia.CA [132.205.7.82]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AGM46P024779 for ; Tue, 10 Aug 2004 11:22:04 -0500 Received: from alcor.concordia.ca (root$at$alcor.Concordia.CA [132.205.7.51]) by capone.concordia.ca (8.12.10/8.12.10) with ESMTP id i7AGTr0a009007 for ; Tue, 10 Aug 2004 12:29:53 -0400 Received: from localhost (nul-imp@localhost [127.0.0.1]) by alcor.concordia.ca (8.13.1/8.13.1) with ESMTP id i7AGTrKL088144 for ; Tue, 10 Aug 2004 12:29:53 -0400 (EDT) Received: from upsilon.Concordia.CA (upsilon.Concordia.CA [132.205.24.149]) by alcor.concordia.ca (IMP) with HTTP for ; Tue, 10 Aug 2004 12:29:53 -0400 Message-ID: <1092155393.4118f801576fd$at$alcor.concordia.ca> Date: Tue, 10 Aug 2004 12:29:53 -0400 From: leizhang$at$alcor.concordia.ca To: chemistry$at$ccl.net Subject: atomic charges for excited states MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 132.205.24.149 X-Scanned-By: MIMEDefang 2.35 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi, All, We are dealing with radical cation using MCSCF with GAMESS. It is always the set of atomic charges for ground state that is printed out in the log file. How could I get atomic charges (Lowdin) corresponding to the excited state also. Is it doable using GAMESS? Any input is appreciated! Best regards, Lei Zhang -- -- ================================================ CERMM(Centre for Research in Molecular Modeling) Department of Chemistry and Biochemistry Concordia University (Loyola Campus) ================================================ -- From chemistry-request@ccl.net Tue Aug 10 06:04:02 2004 Received: from smtprelay02.uni-oldenburg.de (smtprelay02.uni-oldenburg.de [134.106.40.86]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AB41na011867 for ; Tue, 10 Aug 2004 06:04:01 -0500 Received: from mailgate.uni-oldenburg.de (mailgate.uni-oldenburg.de [134.106.87.6]) by smtprelay02.uni-oldenburg.de (8.12.11/8.12.11) with ESMTP id i7ABBnEO028915 for ; Tue, 10 Aug 2004 13:11:49 +0200 (envelope-from eva.berssen)at(mail.uni-oldenburg.de) Received: from mailsrv2.hrz.uni-oldenburg.de (mailsrv2.hrz.uni-oldenburg.de [134.106.87.12]) by mailgate.uni-oldenburg.de (8.12.11/8.12.11) with ESMTP id i7ABBmlB031955 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO) for ; Tue, 10 Aug 2004 13:11:49 +0200 Received: from einstein (einstein.chemie.uni-oldenburg.de [134.106.214.52]) by mailsrv2.hrz.uni-oldenburg.de (8.12.8/8.12.8) with ESMTP id i7ABBm8T026233 for ; Tue, 10 Aug 2004 13:11:48 +0200 Content-Type: text/plain; charset=utf-8; format=flowed To: chemistry)at(ccl.net Subject: CCL: How to create a MO-scheme? From: Eva Berssen MIME-Version: 1.0 Date: Tue, 10 Aug 2004 13:15:58 +0200 Message-ID: User-Agent: Opera7.11/Win32 M2 build 2887 X-PMX-Version: 4.6.1.107272, Antispam-Core: 4.6.1.106808, Antispam-Data: 2004.8.9.109970 X-PerlMx-Spam: Gauge=IIIIIII, Probability=7%, Report='__EVITE_CTYPE 0, __CT_TEXT_PLAIN 0, __CT 0, __TO_MALFORMED_2 0, __MIME_VERSION 0, __HAS_MSGID 0, __SANE_MSGID 0, __USER_AGENT 0, __MIME_TEXT_ONLY 0, USER_AGENT 0.000' X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello everyone! IB4m investigating some transitional metal complexes with Gaussian 98 and nbo 5.0. Could someone help me with the MO-Diagramms? IB4m not sure wich keys fo the population analysis I have to take and where the right coefficients are to be able to create a MO-Diagram. Thank you for your help! Grettings Eva Berssen eva.berssen)at(mail.uni-oldenburg.de From chemistry-request@ccl.net Tue Aug 10 12:38:05 2004 Received: from apate.telenet-ops.be (apate.telenet-ops.be [195.130.132.57]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AHc36P030242 for ; Tue, 10 Aug 2004 12:38:04 -0500 Received: from localhost (localhost.localdomain [127.0.0.1]) by apate.telenet-ops.be (Postfix) with SMTP id AEDE1118067 for ; Tue, 10 Aug 2004 19:45:53 +0200 (MEST) Received: from splashing.agr.kuleuven.ac.be (d51521A6C.kabel.telenet.be [81.82.26.108]) by apate.telenet-ops.be (Postfix) with ESMTP id 6195F1180B3 for ; Tue, 10 Aug 2004 19:45:52 +0200 (MEST) Message-Id: <6.0.1.1.2.20040810193157.025215a8!at!ace.ulyssis.org> X-Sender: u0043641!at!u0043641.kuleuven.be (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.0.1.1 Date: Tue, 10 Aug 2004 19:45:41 +0200 To: chemistry!at!ccl.net From: eric breynaert Subject: Specifying specific isotopes with LANL2DZ or other ECP basissets Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i7AHc56P030250 Hello all, I'm doing some dft calculations on 99Tc compounds in Gaussian 03 using UB3LYP/LANL2DZ. I was wondering how one deals with different isotopes when using an ECP basisset. Browsing through the gaussian logfile i found that g03 uses atomic weigths 12.0000000, 15.9949146 and 1.0078250 for C,O and H respectively. while it uses .0000000 for Tc. Is it possible to specify the atomic weight for the Tc isotope i'm trying to model, and would this have an effect on the calculations ? Thanks, Eric --------- * Eric Breynaert * Labo voor Colloodchemie * Departement Interfasechemie * K.U.Leuven * Kasteelpark Arenberg 23 * B-3001 Leuven * BELGIUM * * Tel: +3216321457 * Fax: +3216321998 --------- From chemistry-request@ccl.net Tue Aug 10 11:17:30 2004 Received: from mailx.u-picardie.fr (oban.u-picardie.fr [193.49.184.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i7AGHS6P024427 for >ccl.net>; Tue, 10 Aug 2004 11:17:29 -0500 Received: from localhost (localhost [127.0.0.1]) by mailx.u-picardie.fr (Postfix) with ESMTP id 55DB398999 for >ccl.net>; Tue, 10 Aug 2004 18:25:13 +0200 (CEST) Received: from mailx.u-picardie.fr ([127.0.0.1]) by localhost (oban [127.0.0.1]) (amavisd-new, port 10024) with LMTP id 04340-01-2 for >ccl.net>; Tue, 10 Aug 2004 18:25:09 +0200 (CEST) Received: by mailx.u-picardie.fr (Postfix, from userid 33) id 370439898A; Tue, 10 Aug 2004 18:25:09 +0200 (CEST) Received: from ppp-66-126-73-253.dialup.sndg02.pacbell.net (ppp-66-126-73-253.dialup.sndg02.pacbell.net [66.126.73.253]) by imp.u-picardie.fr (IMP) with HTTP for ; Tue, 10 Aug 2004 18:25:09 +0200 Message-ID: <1092155109.4118f6e5208c7<>imp.u-picardie.fr> Date: Tue, 10 Aug 2004 18:25:09 +0200 From: FyD >u-picardie.fr> To: chemistry<>ccl.net Subject: Fe in GAMESS/Gaussian MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.2 X-Originating-IP: 66.126.73.253 X-Virus-Scanned: by amavisd-new-20030616-p10 (Debian) at UPJV X-Spam-Status: No, hits=5.6 required=7.5 tests=NO_RDNS2,RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, I compared the results from a very basic iron molecule (i.e. the first one I could build: FeH3) and I optimized it using Gaussian 98 (6-31G* basis set) . > From the set of optimized Cart. coord., I then run a SP using Gaussian and GAMESS (with tight SCF criteria in both soft). The energy reported are really different i.e. -1263.3566554 and -1262.9297807... I checked the Gaussian Coef. & exponent and they 'seems' to be the same to me. I think they come from Rassolov et al. J.Chem.Phys. 109, 1223-1229(1998). Do you see why I observed such energy diff. with the 2 soft ? Organic molecules gave exactly the same energy values with the two soft and the 6-31G* basis set... Thanks, regards, Francois