Author Topic: problems on optimizing the fisrt triplet excited state (T1)  (Read 4214 times)

maggie

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problems on optimizing the fisrt triplet excited state (T1)
« on: October 01, 2010, 05:13:36 am »
Dear,

I got confused when I analyzed the wavefunctions of the excited states on a simple H2CO molecule.
Here is my steps:
1)   Optimized the ground state, visualized the frontier orbitals.
2)   Optimized the first singlet excited state. Then I found the frontier orbitals are almost the same to the ground state although the first singlet excitation gave the dominant contribution from HOMO to LUMO in the output file. Does the wavefucntion associate to the first singlet excited state?
3)   Optimized the first triplet excited state. For the triplet state, either ground or excited state, the spin multiplicity should be 3. So the frontier orbitals should be quite different to the singlet electronic state. However, the MOS after the optimization gives a similar frontier orbitals to the ground state.
Is there problems in the steps?

I would appreciate if you give me any suggestions.

christof.haettig

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Re: problems on optimizing the fisrt triplet excited state (T1)
« Reply #1 on: November 18, 2010, 06:14:50 pm »
What steps are doing? What method? Which program? How do you compute the excited state?

Christof