From chemistry-request@server.ccl.net Tue Dec 8 03:52:15 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA03594 for ; Tue, 8 Dec 1998 03:52:15 -0500 Received: from mail.beilstein.com (mail.beilstein.com [199.222.33.210]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id DAA13361 Tue, 8 Dec 1998 03:47:02 -0500 (EST) Received: from NB_BKA.beilstein.de ([195.232.124.71]) by mail.beilstein.com (8.8.7/8.8.7) with SMTP id CAA12048; Tue, 8 Dec 1998 02:44:23 -0600 Message-Id: <3.0.32.19981208005556.007a0dc0@mail.beilstein.com> X-Sender: yschickel@mail.beilstein.com X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 08 Dec 1998 10:11:23 +0100 To: chminf-l@listserv.indiana.edu, chemistry@www.ccl.net From: Yvonne Schickel Subject: Announcing AutoNom 4.0 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" PRESS RELEASE (7th December, 1998) Beilstein Informationssysteme GmbH Yvonne Schickel (phone: +49-69-5050 4240; e-mail: yschickel@beilstein.com) For Immediate Release Beilstein Announces Enhancements to its Chemical Naming Software "AutoNom" London, UK --- Beilstein Informationssysteme GmbH introduced today version 4.0 of AutoNom (TM) (Automatic Nomenclature). AutoNom, for Windows and Macintosh operating systems, uses a proprietary algorithm based on IUPAC nomenclature rules to generate IUPAC names automatically from chemical structures. The 4.0 version of AutoNom adds the following new functionality: o Chiral interpretation (R,S configurations) and double-bond topology (E,Z descriptors).... o Support for CAS ring-system naming conventions.... o Ability to number atom locants within named structures... For complete information, please consult http://www.beilstein.com. AutoNom is a registered trademark of Beilstein Institut fuer Literatur der Organischen Chemie licensed to Beilstein Chemiedaten & Software GmbH and Beilstein Informationssysteme GmbH. All rights reserved. From chemistry-request@server.ccl.net Tue Dec 8 06:10:05 1998 Received: from www.ccl.net (www.ccl.net [192.148.249.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA03725 for ; Tue, 8 Dec 1998 06:10:04 -0500 Received: from sg1503.chemie.uni-marburg.de (root@sg1503.Chemie.Uni-Marburg.DE [137.248.151.215]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id GAA13899 Tue, 8 Dec 1998 06:04:38 -0500 (EST) Received: from pc15105 (pc15105.Chemie.Uni-Marburg.DE [137.248.151.180]) by sg1503.chemie.uni-marburg.de (8.9.1a/8.9.0/schn) with SMTP id MAA01902; Tue, 8 Dec 1998 12:04:09 +0100 (MET) From: "Stefan Fau" To: "=?iso-8859-1?Q?Marta_For=E9s_i_Bocsh?=" Cc: "CCL" Subject: Re: Energy value for a specific initial orbital set Date: Tue, 8 Dec 1998 12:04:59 +0100 Message-ID: <000201be229a$9904a900$b497f889@pc15105.chemie.uni-marburg.de> MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook 8.5, Build 4.71.2173.0 In-Reply-To: <3668178E.7DA96BA4@stark.udg.es> X-MimeOLE: Produced By Microsoft MimeOLE V4.72.3110.3 Importance: Normal Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA03726 Dear Marta, you can get the SCF-energy of your guess from any SCF-method using the #p command line option. In the case of direct SCF (with maxcyc=1 for the sake of speed), you get some lines like the following; Cycle 1 Pass 1 IDiag 1: E= -.159893374700988D+01 DIIS: error= 6.15D-02 at cycle 1. T= 669. NK=0 NO(<0.9)= 0 NV(>0.1)= 0 1.00e < EF .00e >EF Err=0.0D+00 RMSDP=1.26D-02 MaxDP=5.12D-02 >>>>>>>>>> Convergence criterion not met. SCF Done: E(RHF) = -1.06975649801 A.U. after 2 cycles Convg = .1261D-01 -V/T = 2.1068 S**2 = .0000 KE= 9.665348275766D-01 PE=-3.192567796550D+00 EE= 6.270992219632D-01 Convergence failure -- run terminated. The line E=... gives you the SCF-energy. It is the same value with all SCF-methods and sometimes labeled EE=... Stefan ___________________________________ Dr. Stefan Fau Fachbereich Chemie, AK Frenking Philipps-Universität Marburg 35032 Marburg, Germany fau@chemie.uni-marburg.de