From chemistry-request@ccl.net Wed Nov 5 15:39:02 2003 Received: from smtpgw.sud-chemieinc.com ([208.23.162.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hA5KcVVc012379 for ; Wed, 5 Nov 2003 15:38:31 -0500 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 5632E47FA4; Wed, 5 Nov 2003 15:36:01 -0500 (EST) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 4110E47FA0; Wed, 5 Nov 2003 15:36:01 -0500 (EST) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.5329); Wed, 5 Nov 2003 15:38:30 -0500 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6487.1 Subject: RE: fractional nuclear charge Date: Wed, 5 Nov 2003 15:38:29 -0500 Message-ID: <9DD56492790889439F731F5BD6DACA0047FC3A{at}srvkyem1.unitedcatalysts.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: fractional nuclear charge Thread-Index: AcOjzLp2uiIOfSWlQ1uj9+bX64quZAADqKgA From: "Shobe, David" To: "Steve Williams" Cc: "CCL computational chemistry list (E-mail)" X-OriginalArrivalTime: 05 Nov 2003 20:38:30.0923 (UTC) FILETIME=[C6293DB0:01C3A3DC] X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id hA5Kd2Vc012390 Steve, I don't think this is possible with Gaussian, but I remember trying a noninteger nuclear charge in GAMESS(US), and I think it was accepted by the program. Good luck finding basis sets for Z = 7.5! ;-) --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request{at}ccl.net]On Behalf Of Steve Williams Sent: Wednesday, November 05, 2003 12:41 PM To: CHEMISTRY{at}ccl.net Subject: CCL:fractional nuclear charge I have a colleague who would like to some quantum chemistry calculations on the following system: R-OH+ --> R-NH, that is, a smooth transition from an open shell alcohol radical cation to a neutral radical amide. Is there a way to do this? We discussed several options, based on what we have here: 1) Is there and IOP in G98 that would allow a particular nucleus to have a fractional charge so that a series of calculations he could gradually go > from Z=7 to Z=8? 2) If not, how hard would this be to do with a program where we can play with the source code, like GAMESS or perhaps NWCHEM? 3) Is there existing code out there that already does this? Thanks, Steve Steve Williams A. R. Smith Department of Chemistry Appalachian State University Boone, NC 28608 USA 828-262-2965 -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY{at}ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST{at}ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your mail is bouncing from CCL.NET domain send it to the maintainer: Jan Labanowski, jkl{at}ccl.net (read about it on CCL Home Page) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+