From chemistry-request[ AT ]ccl.net Mon Nov 17 13:46:56 2003 Received: from webmail.mta.ca (postal.mta.ca [138.73.1.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAHIkPRW022247 for ; Mon, 17 Nov 2003 13:46:25 -0500 Received: from nobody by webmail.mta.ca with local (Exim 4.20) id 1ALoMo-0004LM-Ho for chemistry=at=ccl.net; Mon, 17 Nov 2003 14:44:54 -0400 Received: from 138.73.24.166 ( [138.73.24.166]) as user kdprr=at=mailserv.mta.ca by webmail.mta.ca with HTTP; Mon, 17 Nov 2003 14:44:54 -0400 Message-ID: <1069094694.3fb917268080b=at=webmail.mta.ca> Date: Mon, 17 Nov 2003 14:44:54 -0400 From: Kali Parr To: chemistry=at=ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit X-Originating-IP: 138.73.24.166 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) CCL, I'm trying to calculate isotropic HFCCs for the hydroxyl radical with various methods. The literature values are -17.3 and -26.2 G for oxygen and hydrogen, repectively, with the QCISD method. I get values of -33.7 and -39.6 G. These values do not change with method (i.e. MP2, QCIS, CCD and CIS). My input is: %chk=oh-ccsd.chk #CCSD(Full)/EPR-III Single-point of hydroxyl radical with CCSD. 0 2 Does anyone know if there is a keyword that I'm suppose to be using with these methods in order for them to calculate the correct values? Thanks for any help! Kali Parr