Author Topic: RICC2 not all excited state  (Read 93 times)

djelenfi

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RICC2 not all excited state
« on: February 06, 2020, 11:00:05 am »
Dear all,

I would like to calculate only the 30th excited state with ricc2. Is this possible or do I have to calculate all excited state under 30th state too?   

Thanks,
David

gunnar.schmitz

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Re: RICC2 not all excited state
« Reply #1 on: February 10, 2020, 08:47:19 am »
Dear David,

to the best of my knowledge this is not possible. In general, I guess that targeting an excited state would only be possible in the vicinity of a given shift or if one has a good guess for the excitation vector. However, both is not implemented.

The only thing which might help you to calculate less unnecessary excited states is if you could exploit symmetry. That the excited state you are interested in belongs to a certain irrep. In this cases you can only calculate excitations in this irrep.