manual   quickstart   instguide   update   basis

Next: 19.2.4 Freezing orbitals Up: 19.2 Defining the orbital Previous: 19.2.2 Frozen-core orbitals   Contents   Index   PDF

19.2.3 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 FROZEN orbitals. These orbitals do not form part of the active space, i.e., they are doubly occupied in all CSFs. In contrast to the core orbitals (see FROZEN), these orbitals are fully optimized.

If the CLOSED card is omitted, then the data defaults to that of the most recent MCSCF calculation, or else the atomic inner shells as described above for FROZEN. 2017-12-12