From YQIN ":at:" aardvark.ucs.uoknor.edu Wed Jan 26 16:46:38 1994 Received: from aardvark.ucs.uoknor.edu for YQIN(+ at +)aardvark.ucs.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id QAA21559; Wed, 26 Jan 1994 16:00:42 -0500 From: Message-Id: <199401262100.QAA21559:~at~:www.ccl.net> Date: Wed, 26 Jan 94 15:01 CST Subject: How to get Hessian (in Gamess's format) from Gaussian-92? To: chemistry*- at -*ccl.net, chemistry-request*- at -*ccl.net, chemistry-search*- at -*ccl.net X-VMS-To: IN%"chemistry /at\ccl.net",IN%"chemistry-request /at\ccl.net",IN%"chemistry-search /at\ccl.net" Dear Netters: We are having problems getting the hessian in gamess format from gaussian92. We used the option Punch=Deriv,Gamess. According to the manual the keyword Deriv will give the energy and the first and second derivatives, however we are having trouble understanding the format that it gives. We were wondering if anyone a) understands this format and b)knows how to convert it into a form that gamess will read. This is a big problem. If you have any suggestions or hints please send them to me. Thank you very much. Qin