From chemistry-request %-% at %-% ccl.net Thu Apr 21 17:17:50 2005 Received: from rproxy.gmail.com (rproxy.gmail.com [64.233.170.192]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j3LLHmwn031548 for ; Thu, 21 Apr 2005 17:17:49 -0400 Received: by rproxy.gmail.com with SMTP id r35so446687rna for ; Thu, 21 Apr 2005 14:17:48 -0700 (PDT) DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=beta; d=gmail.com; h=received:message-id:date:from:reply-to:to:subject:mime-version:content-type:content-transfer-encoding:content-disposition; b=GbX/sfcq+Kx8eh7pL4lOb28t2ws2qJXNOwTKCWDL4WuDkaSmRXKt6chBHJCdghR+nGuxPuhFNH2IuQF3En7zDIUdOPTk1cVBlPUX5sBB3Lu2AI9h/ey2LYkve6epn4S1PvVivIgwWymop/o3BDzszcOjZuARrgzmcn1f0usjr8k= Received: by 10.38.67.48 with SMTP id p48mr2741346rna; Thu, 21 Apr 2005 13:17:48 -0700 (PDT) Received: by 10.38.86.50 with HTTP; Thu, 21 Apr 2005 13:17:48 -0700 (PDT) Message-ID: Date: Thu, 21 Apr 2005 15:17:48 -0500 From: sunnylele Reply-To: sunnylele To: chemistry [a] ccl.net Subject: Hi, do anyone know how to solvate a sngle proton in G03? Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Disposition: inline X-Spam-Status: No, score=0.4 required=5.0 tests=DNS_FROM_RFC_ABUSE,RCVD_BY_IP autolearn=no version=3.0.1 X-Spam-Checker-Version: SpamAssassin 3.0.1 (2004-10-22) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j3LLHown031555 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