18.5 Selecting the orbital space

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18.5 Selecting the orbital space

By default, only the valence orbitals are localized, in order to ensure invariance of subsequent electron correlation tretaments. This behaviour can be modified using the OCC and CORE directives.

Subsections

18.5.1 Defining the occupied space (OCC)
18.5.2 Defining the core orbitals (CORE)
18.5.3 Defining groups of orbitals (GROUP, OFFDIAG)
18.5.4 Localization between groups (OFFDIAG)

P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000