How to determine the excited state symmetry in g09?
Answers
I would like to determine the singlet excited states of a system with C3h symmetry. I have run a calculation using gaussian09 and the output gives the following information:
Excitation energies and oscillator strengths:
Excited state symmetry could not be determined.
Excited State 1: Singlet-?Sym 6.1367 eV 202.04 nm f=0.0000 <S**2>=0.000
32 -> 42 0.35080
32 -> 43 0.23967
32 -> 47 0.13148
32 -> 55 0.20050
33 -> 42 0.23967
33 -> 43 -0.35080
33 -> 48 0.13148
33 -> 56 -0.20050
This state for optimization and/or second-order correction.
Total Energy, E(CIS) = -455.200504091
Copying the excited state density for this state as the 1-particle RhoCI density.
Excited State 2: Singlet-E" 6.1704 eV 200.93 nm f=0.0000 <S**2>=0.000
32 -> 34 0.47255
32 -> 36 -0.13548
32 -> 44 -0.16006
33 -> 34 -0.36535
33 -> 35 -0.13548
33 -> 44 0.12559
As it may be noted the output include the information for the excited state 1
Excited state symmetry could not be determined.