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.