MOPAC excited state energies
- From: Troy Wymore <wymore -AatT- psc.edu>
- Subject: MOPAC excited state energies
- Date: Fri, 30 Jul 1999 15:56:31 -0400 (EDT)
Dear CCLer's
I have started using MOPAC to calculate some excited state properties.
The molecules are a bit too large to handle with CIS methods in Gaussian.
Anyway, I am not sure how to interpret the output I get from the excited
state output. It is:
STATE ENERGIES EXPECTATION VALUE OF S**2 S FROM S**2=S(S+1)
1 -3.771809 SINGLET 0.00000 0.00000
2 -3.170890 TRIPLET 2.00000 1.00000
3 -2.796270 SINGLET 0.00000 0.00000
4 0.100754 SINGLET 0.00000 0.00000
How do I take this info and calculate the frequency of the transition from
the ground state to the excited state?
Any help would be much appreciated.
Troy Wymore