shiozaki
commented
2 years ago Hi Didier,
According to the manual, nclosed is defined as "Number of closed orbitals." with a default value to "Number of electrons / 2". I don't know exactly what you mean by the number of unsaturation but if I interpret that that is the number of electrons in the active orbitals, what you are doing is correct.
There remains a question as to whether the default value is useful, but since it is not a bug I will leave it for now. I am closing this issue.
Best, Toru
Dear all,
In the manual page of CASSCF, I am confused by the description of nclosed. nclosed is defined as "Number of electrons / 2". After some testing however; I think this should have been (number of electrons/2)-(number of unsaturations). In the particular case of Benzene for example, this calculation results in ([61+66]/2)-(3)=18 closed orbitals. For 1,3-cyclohexadiene, a similar calculation results in ([81+66]/2)-(2)=20 closed orbitals. Does this make sense?
Kind regards,
Didier