Author Topic: Symmetry of excited states  (Read 529 times)

dcav

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Symmetry of excited states
« on: December 10, 2017, 12:45:02 pm »
Hello everyone,
   Recently I've been trying to use turbomole to calculate tddft excitation energies and I am having trouble reading the output file. When we specify the symmetry in the control file using $soes, what we specify is the excitation vector symmetry. That much I understand. However, in escf.out file, it is also specified the symmetry:

"                         1 singlet ag excitation
 Total energy:                           -385.3282662922613
 Excitation energy:                      0.2312951426386921"

    Is this the symmetry of the excited state, as in the ouput of ricc2, or is this the symmetry of the excitation vector?
    Thanks in advance,
    Daniel.