From chemistry-request@ccl.net Fri Apr 22 09:08:14 2005 Received: from turmiel.ch.uj.edu.pl (turmiel.ch.uj.edu.pl [149.156.71.252]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3MD87iM020171 for ; Fri, 22 Apr 2005 09:08:07 -0400 Received: from turmiel.ch.uj.edu.pl (localhost.localdomain [127.0.0.1]) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8) with ESMTP id j3MC42FI019388 (version=TLSv1/SSLv3 cipher=EDH-RSA-DES-CBC3-SHA bits=168 verify=NO); Fri, 22 Apr 2005 14:04:03 +0200 From: zborowsk[at]chemia.uj.edu.pl Received: (from apache@localhost) by turmiel.ch.uj.edu.pl (8.12.8/8.12.8/Submit) id j3MC42YL019386; Fri, 22 Apr 2005 14:04:02 +0200 X-Authentication-Warning: turmiel.ch.uj.edu.pl: apache set sender to zborowsk[at]chemia.uj.edu.pl using -f Received: from 149.156.95.36 (SquirrelMail authenticated user zborowsk) by mail.ch.uj.edu.pl with HTTP; Fri, 22 Apr 2005 14:04:02 +0200 (CEST) Message-ID: <1049.149.156.95.36.1114171442.squirrel[at]mail.ch.uj.edu.pl> Date: Fri, 22 Apr 2005 14:04:02 +0200 (CEST) Subject: Re: CCL:Hi, do anyone know how to solvate a sngle proton in G03? To: In-Reply-To: References: X-Priority: 3 Importance: Normal Cc: X-Mailer: SquirrelMail (version 1.2.11) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-2 Content-Transfer-Encoding: 8bit X-Virus-Scanned: by amavisd-new X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Well, maybe the calculations are possible from technical point of view. But are you sure that free H(+) ion can exist in the water environment?? It is obvious that the hydronium ion must be formed. Maybe Gaussian is an example of artificial intelligence computer code and it does not want to performed such calculations Kzys > Hi, everyone, > my input: > #p... scrf(iefpcm,H2O)... > > 1 1 > H .0 .0 .0 > > radii=bondi > ---------------------------------------------- > But it doesn't work > > err message: > United Atom Topological Model (UAO parameters set). > UA0: Hydrogen 1 is unbound. Keep it explicit at all point on the > UA0: potential energy surface to get meaningful results. > ---------------------------------------------- > Is such a calculation possible? > In fact, I want to find the free energy of H(+) in water, is it assumed > as 0? > > Thanks > > Jing Song > > > > -= 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 is mail bouncing from ccl.net domain due to spam filters, please > use the Web based form from CCL Home Page > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ Krzysztof Zborowski Faculty of Chemistry Jagiellonian University 3 Ingardena Street 30-060 Krakow Poland phone: +48(12)632-4888 ext. 2064 or 2067 fax: +48(12)634-05-15 email: zborowsk[at]chemia.uj.edu.pl ICQ 158385743 gg 3817259