TURBOMOLE Users Forum
TURBOMOLE Modules => Ricc2 => Topic started by: evgeniy on November 23, 2015, 11:39:00 AM
-
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
-
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
-
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