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18.5.2 Defining the core
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18.5 Selecting the orbital
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18.5 Selecting the orbital
18.5.1 Defining the occupied space (
OCC
)
OCC
,
,
defines the highest orbital
in each symmetry
to be localized.
P.J. Knowles and H.-J. Werner
molpro-support@tc.bham.ac.uk
Mar 8, 2000