PC GAMESS/Firefly-related discussion club

Learn how to ask questions correctly

Wenli Zou
zouwl@mail.utexas.edu

It's very easy. At first, do a DFT ground state calculation for any small molecules with C3 symmetry. In this test calculation, small basis set is enough. Then search "DIMENSIONS OF THE SYMMETRY SUBSPACES ARE" in the output file. You will find

      DIMENSIONS OF THE SYMMETRY SUBSPACES ARE
  A   =   ***      E   =   ***

It means ISTSYM=1 for A and ISTSYM=2 for E.

For the degenerate state (ie. E state in your case), the printed oscillator strength should be multiplied by the degeneracy (2 for E).

Wenli

[ This message was edited on Mon Apr 20 '09 at 8:45am by the author ]