CCL:TD-DFT, G98

From: Rainer Remenyi <Rainer.Remenyi -8 at 8- urz.uni-heidelberg.de>
Subject: CCL:TD-DFT, G98
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