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Restricted active space configuration interaction approach

MC approaches [30] involve the optimization of molecular orbitals within a restricted subspace of electronic occupations provided such active space is appropriately chosen, they allow for an accurate description of static electron correlation effects. Dynamical correlation effects can also be introduced either at the perturbation theory level [complete active space with second-order perturbation theory (CASPT2), and multireference Mpller-Plesset (MR-MP2) methods] [31] or via configuration interaction (MR-CI). [Pg.219]


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Activation space

Active space

Configuration Interaction

Configuration Restrictions

Configuration space

Configurational interaction

Configurational space

Interaction spaces

Restricted active space

Restricted active space configuration

Restricted activity

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