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20.2.3 Closed-shell orbitals

CLOSED, $n_1,n_2,\ldots,n_8$

$n_i$ is the number of closed-shell orbitals in irrep number $i$, inclusive of any core orbitals. These orbitals do not form part of the active space, i.e., they are doubly occupied in all reference CSFs; however, in contrast to the core orbitals (see CORE), these orbitals are correlated through single and double excitations. If not given, the information defaults to that from the most recent SCF, MCSCF or CI calculation. For calculations with closed-shell reference function (closed=occ), see CISD, QCI, and CCSD.


molpro@molpro.net 2017-12-12