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#1 2019-09-06 07:57:25
- David
- Member
- Registered: 2017-05-16
- Posts: 84
Oscillator strength in the PCM model
I want to calculate absorption spectrum of a small organic molecule combined with solvent effect, so I deal with gronud state (equilibrium) and excited state (NONEquilibrium) individually, so can I calculate oscillator strength in this case?
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#2 2019-09-06 08:05:37
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,012
Re: Oscillator strength in the PCM model
There's no way I know of, because the two states are obtained with different Hamiltonians, and RASSI does not handle that.
You can of course get some approximation computing the oscillator strength from the equilibrium calculation, possibly specifying the non-equilibrium energies with HDIAG.
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#3 2019-09-06 08:25:34
- David
- Member
- Registered: 2017-05-16
- Posts: 84
Re: Oscillator strength in the PCM model
Dear Ignacio, thanks a lot!
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