From chemistry-request # - at - # ccl.net Tue Nov 18 05:47:20 2003 Received: from smtp2.ruc.dk (smtp2.ruc.dk [130.225.220.22]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAIAkmRW008991 for >ccl.net>; Tue, 18 Nov 2003 05:46:48 -0500 Received: by smtp2.ruc.dk (Postfix, from userid 504) id 4636A173F1BE; Tue, 18 Nov 2003 11:46:47 +0100 (CET) Received: from virgil.ruc.dk (virgil.ruc.dk [130.225.220.110]) by smtp2.ruc.dk (Postfix) with ESMTP id C5F48173F1B4; Tue, 18 Nov 2003 11:46:43 +0100 (CET) Received: from VIRGIL/SpoolDir by virgil.ruc.dk (Mercury 1.47); 18 Nov 03 11:46:43 +0100 Received: from SpoolDir by VIRGIL (Mercury 1.47); 18 Nov 03 11:46:34 +0100 From: "Jens Spanget-Larsen" >virgil.ruc.dk> Organization: Roskilde Universitetscenter To: John Lee >joyie.com> Date: Tue, 18 Nov 2003 11:46:29 +0100 Subject: Re: CCL:scaling factor for B3LYP/6-311++G** Reply-To: spanget<>ruc.dk Cc: chemistry<>ccl.net Message-ID: <3FBA0698.1693.152A2077#* at *#localhost> Priority: normal In-reply-to: <1923790408.20031117135037<>joyie.com> X-mailer: Pegasus Mail for Windows (v4.01) X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) X-Spam-Status: No, hits=-0.6 required=7.0 tests=IN_REP_TO,MAILTO_TO_SPAM_ADDR,QUOTED_EMAIL_TEXT version=2.55 John Lee >joyie.com>: > Does anybody knows the scaling factor for B3LYP/6-311++G**, > especially when calculating water cluster using G03? Thanks. Do you mean the scaling factor that converts computed harmonic wavenumbers into 'experimental scale'? - The factor alpha = 0.98 was found for B3LYP/6-311++G** in calculations on malonaldehyde enol: J. Spanget-Larsen, Chem. Phys. 240, 51-61 (1999) Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= JENS SPANGET-LARSEN Office: +45 4674 2710 Department of Chemistry Fax: +45 4674 3011 Roskilde University (RUC) Mobile: +45 2320 6246 P.O.Box 260 E-Mail: spanget<>ruc.dk DK-4000 Roskilde, Denmark http://virgil.ruc.dk/~spanget =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=