From chemistry-request@ccl.net Mon Nov 1 21:45:40 2004 Received: from mail.chem.tamu.edu (mail.chem.tamu.edu [165.91.176.8]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id iA22jdjA015766 for ; Mon, 1 Nov 2004 21:45:40 -0500 Received: by mail.chem.tamu.edu (CommuniGate Pro PIPE 4.2.5) with PIPE id 838593; Mon, 01 Nov 2004 20:58:39 -0600 Received: from [165.91.176.164] ([165.91.176.164] verified) by mail.chem.tamu.edu (CommuniGate Pro SMTP 4.2.5) with ESMTP id 838598 for CHEMISTRY-.at.-ccl.net; Mon, 01 Nov 2004 20:58:24 -0600 Mime-Version: 1.0 (Apple Message framework v619) Content-Transfer-Encoding: 7bit Message-Id: <0FF6EFD8-2C7B-11D9-8948-003065AFEB6E-.at.-mail.chem.tamu.edu> Content-Type: text/plain; charset=US-ASCII; format=flowed To: CHEMISTRY-.at.-ccl.net From: Daniel Singleton Subject: CCL: More digits in Gaussian thermochemistry Date: Mon, 1 Nov 2004 20:58:24 -0600 X-Mailer: Apple Mail (2.619) X-Chemistry_Department-MailScanner-Information: Chemistry_Helpdesk X-Chemistry_Department-MailScanner: Found to be clean X-MailScanner-From: singleton-.at.-mail.chem.tamu.edu X-Spam-Status: No, hits=2.0 required=7.5 tests=COMBINED_FROM autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hey - Does anyone know an easy way to get more digits out of Gaussian in its thermochemistry output after a frequency calculation? Six digits after the decimal point may seem like plenty but when you are looking at 13C isotope effects, it isn't enough. I can't seem to find the iop I would have expected. I have independent ways to predict the isotope effects well - that isn't the issue - but I wanted to do it via the thermochemistry predictions in Gaussian because that would let me look at contributing factors to the isotope effects in a different way. I also know that I can refigure the thermochemistry for myself from the frequencies, etc, but I am trying to avoid that work. Thanks in advance. Dan Singleton