I need to do some frozen core correlated wavefunction calculations (CCSD, in the first instance). As part of the work I will need to determine precisely which orbitals are treated as frozen, and which are treated as active, in potentially complex molecules. I need to be quite sure I’m treating the right orbitals as frozen/unfrozen.
Is there an easy way to do this? My first guess would simply be to take the number of orbitals in the frozen cores - but perhaps this isn’t quite right.
And if not, is there a way to do it using internal methods?
Apologies if this is answered in the documentation.
Many thanks in advance for help.
All the best,