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Excited state calculations

  • Forest_34
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2 months 1 week ago #1474 by Forest_34
Excited state calculations was created by Forest_34
Hello MRCC community,

I just recently started using MRCC to do some excited state calculations, and I have a couple of questions related to this:

1. My system has a doublet multiplicity, so I have been using nstate=X to get all solutions I need as suggested in this post . If I then continued in the next calculation with
dens=6
nstate=2
rest=3
1 4
I would get the excitation energy and oscillator strength from the ground state to the third doublet state. Is this correct?

2. In the same previous post the symmetry is specified by the symm=X keyword. From my understanding this is the symmetry of the excited state?

Any advice is greatly appreciated.
All the best,
Robert

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  • kallay
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  • Mihaly Kallay
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2 months 1 week ago #1477 by kallay
Replied by kallay on topic Excited state calculations
Dear Robert,
1. In this way, you will get the oscillator strength between the doublet ground state and the third doubled excited state.
2. Yes, it is the symmetry of the excited state.
Best regards,
Mihaly Kallay

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