From andy@neptune.chem.uga.edu Thu Sep 19 11:38:00 1996 Received: from neptune.chem.uga.edu for andy@neptune.chem.uga.edu by www.ccl.net (8.7.5/950822.1) id KAA01605; Thu, 19 Sep 1996 10:30:27 -0400 (EDT) Received: (from andy@localhost) by neptune.chem.uga.edu (8.7.4/8.7.3) id KAA13279 for chemistry@www.ccl.net; Thu, 19 Sep 1996 10:31:43 -0400 Date: Thu, 19 Sep 1996 10:31:37 -0400 (EDT) From: Andy Dustman Sender: andy@neptune.chem.uga.edu To: chemistry@www.ccl.net Subject: G: Unrecognized representation Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII While performing the final population analysis, G94 (Rev C.3) reports: Unable to determine electronic state: unrecognized representation Here is the input file: # MP2/6-31+G* opt=(addredundant,calchffc) nosymm propenoate, rotation of carboxylate -1 1 C 0.00000 0.00000 0.0 C 1.49060 0.00000 0.0 C 2.19505 1.14001 0.0 O -0.62364 1.04495 0.0 O -0.68580 -1.18576 0.0 H 3.29686 1.11914 0.0 H 1.70087 2.12431 0.0 H 2.00276 -0.97621 0.0 3 2 1 4 0.0 S 6 30.0 After 180 deg of rotation, the point group should again be Cs but G94 reports C1. (In fact, it should be indistinquishable from the original structure.) The initial population reports an 1-A' electronic state. Obviously there is some problem with the symmetry. When I initially ran this job, it was without the NOSYMM keyword, and it failed shortly after starting the second conformation because of the point group change from Cs to C1. With NOSYMM it at least computed all of the structures, though it did not produce exactly the requested dihedral angle (usually -0.00005 deg off). What is the "correct" way of avoiding these symmetry problems in G94? As usual, I will try to post a summary. Andy Dustman / Computational Center for Molecular Structure and Design / UGA ===== For PGP public key: finger andy@neptune.chem.uga.edu | pgp -fka ===== Sure, the Telecomm Act will create jobs: 100,000 new thought-cops on the net http://charon.chem.uga.edu/~andy mailto:andy@CCMSD.chem.uga.edu <}+++<