From wagenert@Mailer.Uni-Marburg.DE Fri Mar 7 05:34:02 1997 Received: from Mailer.Uni-Marburg.DE for wagenert@Mailer.Uni-Marburg.DE by www.ccl.net (8.8.3/950822.1) id FAA22056; Fri, 7 Mar 1997 05:21:52 -0500 (EST) Received: from localhost by Mailer.Uni-Marburg.DE (AIX 4.1/UCB 5.64/25.11.96) id AA20626; Fri, 7 Mar 1997 11:21:51 +0100 Date: Fri, 7 Mar 1997 11:21:51 +0100 (CET) From: Thomas Wagener X-Sender: wagenert@pprz03.HRZ.Uni-Marburg.DE To: Computational Chemistry List Subject: Fixing Electronic Configuration in Atoms Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, since I would like to add an polarization f-funtion to an ECP basis set of palladium I am trying to get the DFT atomic energies for the 1S, 3D and 3F configuration. The singlet state is no trouble at all as well as the 3D state which comes out automatically if I force the multiplicity to be a triplet but I am not able to fix the electronic configuration to the 3F configuration. Any attempt with guess=alter has failed so far though the program claims to switch the correct orbitals. So, is there any way to force Gaussian to optimize a fixed electronic configuration? TIA Thomas - "You are wrong! 2+2=5.8354! Please adjust your equipment accordingly." The Computer (your friend) ***************************************************************************** * Thomas Wagener * Tel: ++49-(0)6421-285561 * * FB Chemie * * * Phillips-Universitaet Marburg * Email: wagenert@mailer.uni-marburg.de * * * * * 35032 Marburg * * * Germany * * ***************************************************************************** From ccl@www.ccl.net Fri Mar 7 06:37:31 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id FAA22131; Fri, 7 Mar 1997 05:33:17 -0500 (EST) Received: from rs2.hrz.th-darmstadt.de for schulte@ws09.pc.chemie.th-darmstadt.de by bedrock.ccl.net (8.8.3/950822.1) id FAA14053; Fri, 7 Mar 1997 05:33:15 -0500 (EST) Received: from ws09.pc.chemie.th-darmstadt.de (ws09.pc.chemie.th-darmstadt.de [130.83.138.9]) by rs2.hrz.th-darmstadt.de (8.6.12/8.6.12.1ms) with SMTP id LAA48985 for ; Fri, 7 Mar 1997 11:33:15 +0100 Received: by ws09.pc.chemie.th-darmstadt.de (AIX 3.2/UCB 5.64/4.03) id AA20086; Fri, 7 Mar 1997 11:33:10 +0100 From: schulte@ws09.pc.chemie.th-darmstadt.de (Joachim Schulte) Message-Id: <9703071033.AA20086@ws09.pc.chemie.th-darmstadt.de> Subject: unsubscribe To: chemistry@ccl.net Date: Fri, 7 Mar 1997 11:33:09 +0100 (CET) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit unsubscribe Dear Ladies and Gentlemen, I want to unsubscribe from your mailing list because my mail address will change due to a new job in industry. yours sincerely, Joachim Schulte From BISETTYK@wpogate.mlsultan.ac.za Fri Mar 7 06:37:37 1997 Received: from Raven.und.ac.za for BISETTYK@wpogate.mlsultan.ac.za by www.ccl.net (8.8.3/950822.1) id GAA22254; Fri, 7 Mar 1997 06:00:35 -0500 (EST) Received: from wpogate.mlsultan.ac.za (wpogate.mlsultan.ac.za [196.13.102.11]) by Raven.und.ac.za (8.8.3/8.7.3) with SMTP id NAA15556 for ; Fri, 7 Mar 1997 13:00:06 +0200 (SAT) From: "KRISHNA BISETTY" To: chemistry@www.ccl.net Date: Fri, 07 Mar 1997 12:45:00 +200 Subject: Request-Modeling Biopolymers X-Gateway: iGate, (WP Office) vers 4.04c - 1009 MIME-Version: 1.0 Message-Id: <331FF21D.04B3.0000@wpogate.mlsultan.ac.za> Content-Type: TEXT/PLAIN; Charset=US-ASCII Content-Transfer-Encoding: 7BIT Dear Netters, I am carrying out computational studies on some small peptide molecules as test cases in terms of reproducibility, and presently using the PC version of HyperChem. However, I would be grateful if someone could please recommend other suitable packages for both molecular mechanics and semi-empirical applications. We are investigating CHARMM and the pc version of Spartan. Any hints??? Thanking you in advance. Best wishes, --------------------------------------------------------------------------------------------- Vincent Bisetty Department of Chemistry ML Sultan Technikon Durban South Africa BisettyK@wpo.MLSULTAN. ac.za ------------------------------------------------------------------------------------------------- From ritschel@tc1.chem.uni-potsdam.de Fri Mar 7 11:27:46 1997 Received: from hp.rz.uni-potsdam.de for ritschel@tc1.chem.uni-potsdam.de by www.ccl.net (8.8.3/950822.1) id KAA24855; Fri, 7 Mar 1997 10:37:42 -0500 (EST) Received: from tc1.chem.uni-potsdam.de by hp.rz.uni-potsdam.de with SMTP (1.37.109.10G/16.2) id AA116288880; Fri, 7 Mar 1997 16:34:40 +0100 Received: by tc1.chem.uni-potsdam.de (AIX 3.2/UCB 5.64/4.03) id AA22755; Fri, 7 Mar 1997 16:36:49 +0100 From: ritschel@tc1.chem.uni-potsdam.de (Ritschel) Message-Id: <9703071536.AA22755@tc1.chem.uni-potsdam.de> Subject: CCL:HONDO (Re) To: chemistry@www.ccl.net Date: Fri, 7 Mar 1997 16:36:48 +0100 (MET) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Dear CCL's: Here is the email-adress of the HONDO-team: michel@kbnvmt.vnet.ibm.com Bye, Thomas. ##### sent on 100% recycled electrons ##### # # # Thomas S. Ritschel # # (ritschel@tc3.chem.uni-potsdam.de) # # # # Institut fuer Physikalische # # und Theoretische Chemie # # Universitaet Potsdam # # Germany # # # ###########################################