From owner-chemistry ":at:" ccl.net Fri Jul 21 04:26:26 1995 Received: from rs1.rrz.Uni-Koeln.DE for acp37 # - at - # rs1.rrz.Uni-Koeln.DE by www.ccl.net (8.6.10/930601.1506) id EAA20583; Fri, 21 Jul 1995 04:11:45 -0400 Received: by rs1.rrz.Uni-Koeln.DE id AA64412 (5.67b/IDA-1.5 for CCL ); Fri, 21 Jul 1995 10:11:26 +0200 Date: Fri, 21 Jul 1995 10:11:26 +0200 (MST) From: Thorsten Koch To: CCL Subject: LST in G94 Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters! I have a problem using the LST-keyword in G94. What I did is the following: I optimized a proper structure for reactand and product. For further use in a LST-calculation I made sure that corresponding atoms appear in the same order. I used these structures as an input for the LST-calculation. What I got was: 1. Gaussian was, all of a sudden, not able to determin orbital symmetries and electronic state of reactand and product. It says something like "partially filled degenerate orbitals" (In the previous geometry optimisation it had no difficulties) 2. Gaussian didn't assign all atoms of the reactand to the right corrosponding atoms of the product, it exchanged two atoms - which results in an absolutely silly guess of the transition structure. 3. Finally, after the program attempts to scan the LST path, it aborts with an fortran error message: floating invalid. So my questions are: Are there any reasons for the difficulties handling orbital symmetry and electronic state? Why doesn't Gaussian map the atoms of reactands and products onto another in the order given in the z-matrix? Ok, I checked it - the atoms are really in the order I want them to have. Why does the program abort when I want it to scan the LST-path? Any hints would be appreciated. Many thanks, Thorsten Koch /-----------------------------------------------------------------\ | Thorsten Koch | | Institut fuer physikalische Chemie II der Universitaet zu Koeln | | acp37 %-% at %-% rrz.uni-koeln.de | | Tel. +49 [0]221 470 4816 | \-----------------------------------------------------------------/