Subject: ccl: TD/G98 and CIS wavefunction symmetry could not be determined.

From: "Martijn Zwijnenburg" <M.A.Zwijnenburg=at=tnw.tudelft.nl>
Date: Fri, 22 Aug 2003 20:02:41 +0200

Hi,

I'm doing time dependent DFT in g98 using the TD keyword and the 
calculation seem to finish fine. However, there seems to be a problem 
with determining the symmetry of the wavefunctions of the excited 
states. For every excited state the program reports:

CIS wavefunction symmetry could not be determined.
 Excited State   1:   Triplet-?Sym    3.3120 eV  374.35 nm  f=0.0000
     105 ->106         0.70550

Is this normal, and if not how should I fix it? The header of my 
input file looks like this:

%chk=Si7O14_TD
#P trackio
# GFINPUT IOP(6/7=3)
# TD(50-50,Nstates=4)
# B3LYP/6-31G*
# SCF(restart,tight,maxcycle=200)
# density=current
# fcheck=all
# guess=check
# symm=loose
# integral(grid=ultrafine)

Gaussian job
Si7O14_TD

0 1

Thanx in advance,

Martijn --------------------------------------------------------------
-----------
Martijn Zwijnenburg
Lab. of Applied Organic Chemistry and Catalysis
Delft University of Technology
Julianalaan 136
2628 BL Delft
The Netherlands
Tel: 0031-(0)152782691
Fax: 0031-(0)152784700
e-mail: M.A.Zwijnenburg=at=tnw.tudelft.nl
web page: http://come.to/tock