Chemistry, asked by mareeswaran3474, 1 year ago

How to determine the excited state symmetry in g09?

Answers

Answered by kallurisubhashini435
0

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.

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