From owner-chemistry[ AT ]ccl.net Thu May 4 16:45:00 2006 From: "Dwayne Joseph dwayne_joseph!^!hotmail.com" To: CCL Subject: CCL:G: Regarding Gaussian Message-Id: <-31688-060503181107-4602-WeuvjBIBao9I3DhAA3qbAw[A]server.ccl.net> X-Original-From: "Dwayne Joseph" Content-Type: text/plain; format=flowed Date: Wed, 03 May 2006 21:23:55 +0000 Mime-Version: 1.0 Sent to CCL by: "Dwayne Joseph" [dwayne_joseph]~[hotmail.com] Hello, I am a physics graduate student and i have a question regarding GAUSSIAN98. Is it possible to extract the molecular orbitals (coeff) that are written to the IOPs when a Potential Energy Surface Scan (PES) is performed? And if so, how do i extract them? I have noticed that MO's are written for the initial structure and for the final structure, but not for the steps in between. Any help in resolving this matter will be greatly appreciated. Thank you -Dwayne Joseph
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