From MCDI3CMW@fs1.ch.umist.ac.uk Thu Jan 18 08:49:54 1996 Received: from ursa.cns.umist.ac.uk for MCDI3CMW@fs1.ch.umist.ac.uk by www.ccl.net (8.6.10/950822.1) id IAA21631; Thu, 18 Jan 1996 08:37:53 -0500 Received: from fs1.ch.umist.ac.uk by ursa.cns.umist.ac.uk with SMTP (PP); Thu, 18 Jan 1996 13:40:22 +0000 Received: from UMIST-CH-FS1/MAILQUEUE by fs1.ch.umist.ac.uk (Mercury 1.20); 18 Jan 96 13:40:24 GMT Received: from MAILQUEUE by UMIST-CH-FS1 (Mercury 1.20); 18 Jan 96 13:39:57 GMT From: "C.M.Windsor" To: CHEMISTRY@www.ccl.net Date: Thu, 18 Jan 1996 13:39:52 gmt Subject: G94 Opt=QST2 Help X-Confirm-Reading-To: "C.M.Windsor" X-pmrqc: 1 Return-receipt-to: "C.M.Windsor" Priority: normal X-mailer: Pegasus Mail for Windows (v2.01) Message-ID: <17ECF9C1DD1@fs1.ch.umist.ac.uk> I am currently working on a project to model hetero Diels-Alder Transition states so that I can use the parameters as part of an MM2 forcefield for further calculations. I am using Gaussian 94 to rhf/6-31g* level and from previous discussions on the list I have found my way to the obsolete LST command and the Opt=QST2 commands. I haven't got the manual to hand but as I remember, you first input the z-matrix for the starting material and then a space between that and the z-matrix for the finishing product. The problem I have is how do you input the z-matrix for "starting product" or can you put the 2 starting products in and then the end product? Would it be possible to mail me an example? Apologies if I am being incredibly dim but I am new to this! Thanks in advance. -------------------------------------------------------------- Brought to you by the letters Q & S and the number 7 -------------------------------------------------------------- From Carl Mark Windsor University of Manchester Institute of Science and Technology. (U.M.I.S.T.) Chemistry Department. --------------------------------------------------------------