From chemistry-request@ccl.net Sat Feb 7 19:40:45 2004 Received: from julesburg.uits.indiana.edu (julesburg.uits.indiana.edu [129.79.1.75]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i180ejU6015930 for ; Sat, 7 Feb 2004 19:40:45 -0500 Received: from dolt.uits.indiana.edu (dolt.uits.indiana.edu [129.79.1.98]) by julesburg.uits.indiana.edu (8.12.10/8.12.10/IUPO) with ESMTP id i180ekHE020396 for ; Sat, 7 Feb 2004 19:40:46 -0500 (EST) Received: (from nobody@localhost) by dolt.uits.indiana.edu (8.12.10/8.12.10/IUPO) id i180elnn015091 for chemistry..at..ccl.net; Sat, 7 Feb 2004 19:40:47 -0500 (EST) Received: from 129.79.138.157 ([129.79.138.157]) by webmail.iu.edu (IMP) with HTTP for ; Sat, 7 Feb 2004 19:40:47 -0500 Message-ID: <1076200847.4025858f1cbbb..at..webmail.iu.edu> Date: Sat, 7 Feb 2004 19:40:47 -0500 From: "Ryan D. Fenno" To: CCL Subject: Pseudohalogen Deficiencies MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.1 X-Originating-IP: 129.79.138.157 X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Fellow CCLers, What, if any, are the systematic deficiencies of using pseudohalogens as cappping atoms for QM/MM calculations, e.g. for pseudobond (J. Chem. Phys. v.110 p.6 (1999)) calculations? For example, a "pseudocarbon" could be a fluorine with the same basis set as a normal carbon, but have its core electrons replaced with a pseudopotential that is parametrized to reflect "carbon behavior". Hyperchem has this option for its quantum/classical boundaries, so this idea has been in use for some time. I am also interested in hearing the opinions of those who have used this option. =============================== Ryan D. Fenno Raghavachari Group Indiana University Email: rfenno..at..indiana.edu =============================== From chemistry-request@ccl.net Sun Feb 8 05:15:52 2004 Received: from mail1.cc.huji.ac.il (real-outmail.cc.huji.ac.il [132.64.1.17]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i18AFnU6031406 for >ccl.net>; Sun, 8 Feb 2004 05:15:50 -0500 Received: by mail1.cc.huji.ac.il (Postfix, from userid 31998) id CC91C40155; Sun, 8 Feb 2004 12:15:50 +0200 (IST) Received: from nataly (nataly.ch.huji.ac.il [132.64.98.57]) by mail1.cc.huji.ac.il (Postfix) with SMTP id 6405440147 for >ccl.net>; Sun, 8 Feb 2004 12:15:50 +0200 (IST) Message-ID: <001001c3ee2c$ef074a70$39624084<>ch.huji.ac.il> From: "Sam de Visser" >yfaat.ch.huji.ac.il> To: >ccl.net> Subject: Question Date: Sun, 8 Feb 2004 12:18:44 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1165 X-Spam-Level: * X-Spam-Level: X-Spam-Status: No, hits=2.0 required=7.0 tests=DEAR_SOMETHING, PRIORITY_NO_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 Dear Sir/Madam, We would like to post a question on your website. We need to know how to convert the units of a laser electric field (in W/cm^2) into units of V/cm or atomic units (hartree/charge*bohr). Thanks Devesh Kumar and Sam de Visser From chemistry-request@ccl.net Sun Feb 8 12:34:45 2004 Received: from imo-d02.mx.aol.com (imo-d02.mx.aol.com [205.188.157.34]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i18HYgU6027368 for ; Sun, 8 Feb 2004 12:34:42 -0500 Received: from uccajgo7(at)netscape.net by imo-d02.mx.aol.com (mail_out_v36_r4.12.) id g.13b.acf6f9c (16238) for ; Sun, 8 Feb 2004 12:34:42 -0500 (EST) Received: from netscape.net ([128.192.9.210]) by air-in03.mx.aol.com (v97.18) with ESMTP id MAILININ32-3f6e4026733231; Sun, 08 Feb 2004 12:34:42 -0500 Message-ID: <40267344.6030602(at)netscape.net> Date: Sun, 08 Feb 2004 12:35:00 -0500 From: Jorge Gonzalez User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.0; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY(at)ccl.net Subject: CCL Question Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit X-AOL-IP: 128.192.9.210 X-Mailer: Unknown (No Version) X-Spam-Status: No, hits=0.0 required=7.0 tests=none 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 CCL users: I am trying to calculate NMR chemical shift using g98 with B3LYP/6311+g** and nmr option GIAO. The SCF GIAO Magnetic shielding tensor looks like: XX=253.7030 YX= -0.0430 ZX= 0.1651 XY=0.0355 YY= 249.0213 ZY=70.9832 XZ= 0.2043 YZ= 102.8373 ZZ= 314.8870 I was expecting to have a symmetric, or at least very close to a symmetric tensor respect to the diagonal but the components ZY and YZ seems to be quite different. Did any one observe that before? Any suggestions or comments are wellcome!!!! Many thanks in advance. Jorge Gonzalez Complex Carbohydrate Research center Univeristy of Georgia 315 Riverbend Road Athens, 30602 GA e-mail: uccajgo7(at)netscape.net