oscillator strength for EOM-CC
Just Got Here
2:29:08 AM PST - Sat, Dec 23rd 2017
Dear all,

I tried to calculate oscillator strengths for excitations belonging to a symmetry. However, the output only printed out the oscillator strength for root 1. When I turn off symmetry (by using C1 symmetry), the oscillator strengths were printed out for each excitation. Any idea what I did wrong?

The TCE section is:

tce
 ccsd

 dipole

 freeze core atomic

 nroots 3

 eomsol 1

 symmetry

 targetsym b3u
end

The detailed input/output is here for your reference:
input/output

Thank you very much!
Michael

Just Got Here


Forum >> NWChem's corner >> General Topics