From chemistry-request@server.ccl.net Mon Apr 15 08:09:28 2002 Received: from kdmail2.netcologne.de ([194.8.194.86]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g3FC9Rj00660 for ; Mon, 15 Apr 2002 08:09:27 -0400 Received: from cosmologic.de (dial-213-168-88-89.netcologne.de [213.168.88.89]) by kdmail2.netcologne.de (Mirapoint) with ESMTP id BLY08883; Mon, 15 Apr 2002 14:08:52 +0200 (CEST) Message-ID: <3CBAC2CF.3EE4013C@cosmologic.de> Date: Mon, 15 Apr 2002 14:08:47 +0200 From: "Dr. Andreas Klamt" Organization: COSMOlogic GmbH&CoKG X-Mailer: Mozilla 4.7 [de] (WinNT; I) X-Accept-Language: en,pdf MIME-Version: 1.0 To: thanh thuat CC: CHEMISTRY@ccl.net Subject: Re: CCL:PCM solvent model! References: <004901c1e458$3fdc1f10$e8021dac@chem.hcmuns.edu.vn> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit General solvents and mixtures (at almost arbitrary temperature) can be handled with COSMO-RS, based on C-PCM calculations with Gaussian98_Axx (xx >10). But you will need our COSMOtherm as an additional tool to do the thermodynamics for these solvents. Regards Andreas Klamt > thanh thuat schrieb: > > dear all, > i have a problem with the solvent model in Gaussian 98W: > i can not add the other solvent (ex:cyclopentanon solvent) which do not have the ID in Gaussian 98. > i try all method but there is no result. > please help me! -- -------------------------------------------------------------------------------- Dr. Andreas Klamt COSMOlogic GmbH&CoKG Burscheider Str. 515 51381 Leverkusen, Germany Tel.: 49-2171-73168-1 Fax: ...-9 e-mail: andreas.klamt@cosmologic.de web: www.cosmologic.de -------------------------------------------------------------------------------- COSMOlogic Your Competent Partner for Computational Chemistry and Fluid Thermodynamics --------------------------------------------------------------------------------