Subject: orbital and state symmetries in G94/98

From: [email-masked] (Georg Schreckenbach)
Date: Fri, 19 Feb 1999 14:35:56 -0600

Dear all,

while running a DFT single point on a symmetric (D4h) molecule
using Gaussian98, I get the message that the program is unable to
determine the symmetry of some orbitals, and consequently of the
electronic state. This is problematic since I try to calculate excited
states, and if the MO symmetries are unknown, then so are the
excited state symmetries.

Is there a reason for this behavior? Is there a way to make the program
find the appropriate symmetry labels for the orbitals? -- I tried already
SCF=(IntRep,Tight) but it had no effect.

Thank you very much! -- I'll summarize if there is any interest.

Best regards, Georg

--
Dr. Georg Schreckenbach           Tel:     (USA)-505-667 7605
Theoretical Chemistry T-12        FAX:     (USA)-505-665 3909
M.S. B268, Los Alamos National      E-mail:  [email-masked]
Laboratory, Los Alamos, New Mexico, 87545, USA
Internet:    http://www.t12.lanl.gov/~schrecke/