Author Topic: Problems to print natural occupation numbers with option $cc2_natocc  (Read 1494 times)

evgeniy

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Dear Users and Developers of Turbomole,

I am interested in natural occupation numbers for the ground and an excited state
at the ricc2 level. There is the option "$cc2_natocc", which should "write MP2/CC2
natural occupation numbers and natural orbitals to a file" according to the manual.
I tried to use this keyword but it didn't work out; no occupation numbers were printed
to the output file. I will appreciate very much some help concerning this problem.

Best regards,
Evgeniy

evgeniy

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Re: Problems to print natural occupation numbers with option $cc2_natocc
« Reply #1 on: November 24, 2015, 10:01:15 am »
Just a short correction of my question: Is it possible to print
natural occupation numbers for an excited state? For the
ground state it works.
Thanks!

Evgeniy

christof.haettig

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Re: Problems to print natural occupation numbers with option $cc2_natocc
« Reply #2 on: November 27, 2015, 03:29:38 pm »
The occupation numbers are only computed for the ground state.
There are mainly meant (and used) as check if the ground state is a good single reference case (i.e. if the natural occupation numbers  are close to the HF values).

To analyze excited states, I recommend the natural transition orbitals.

Christof