Subject: CCL:TD-DFT, G98

From: Rainer Remenyi <[email-masked]>
Date: Wed, 20 Mar 2002 11:07:13 +0100 (CET)

Dear all, 

I have got a question about TD-DFT output in G98. What do the numbers
below ?Spin exactly mean and how can one extract an assignment for the
transitions from a TD-DFT calculation in G98. 

Output example from TD-DFT: 

CIS wavefunction symmetry could not be determined.
 Excited State   5:   ?Spin  -?Sym    2.2048 eV  562.34 nm  f=0.0225
     65B -> 75B        0.13525
     68B -> 75B        0.22273
     69B -> 75B       -0.51298
     70B -> 75B        0.17038
     71B -> 75B        0.53289
     72B -> 75B       -0.41843
     73B -> 75B       -0.23022
     74B -> 75B        0.23340     

I will summarize the answers. 

Best regards, 

Dr. Rainer Remenyi
Universität Heidelberg
Anorg.Chem. Inst.
69126 Heidelberg
Germany