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State-selected configuration interaction

The effects of electron correlation are investigted through the CIPSI (Configuration Interaction with Perturbatively Selected Configurations) calculations (4) of the molecular states. [Pg.262]

Fig. 14 Schematic illustration of SOC and configuration interaction (CI) routes being relevant for substate i of the lowest triplet state T of 3LC character in a five (sub)state model, i stands for one of the substates I, II, or III, while j and k represent substates of higher lying 3MLCT states that can couple according to the selection rules as given in the text. Note that the 1>3MLCT1 and UMLCT2 states involve different d-orbitals, but the same n orbital... Fig. 14 Schematic illustration of SOC and configuration interaction (CI) routes being relevant for substate i of the lowest triplet state T of 3LC character in a five (sub)state model, i stands for one of the substates I, II, or III, while j and k represent substates of higher lying 3MLCT states that can couple according to the selection rules as given in the text. Note that the 1>3MLCT1 and UMLCT2 states involve different d-orbitals, but the same n orbital...
See other pages where State-selected configuration interaction is mentioned: [Pg.2184]    [Pg.234]    [Pg.123]    [Pg.291]    [Pg.117]    [Pg.110]    [Pg.159]    [Pg.90]    [Pg.238]    [Pg.159]    [Pg.15]    [Pg.185]    [Pg.48]    [Pg.317]    [Pg.30]    [Pg.298]    [Pg.30]    [Pg.403]    [Pg.230]    [Pg.178]    [Pg.260]    [Pg.188]    [Pg.210]    [Pg.210]    [Pg.71]    [Pg.94]    [Pg.403]    [Pg.279]    [Pg.4113]    [Pg.90]    [Pg.107]    [Pg.69]    [Pg.54]    [Pg.56]    [Pg.90]    [Pg.123]    [Pg.434]    [Pg.64]    [Pg.146]    [Pg.30]    [Pg.2]    [Pg.35]    [Pg.274]    [Pg.41]    [Pg.67]    [Pg.12]    [Pg.77]    [Pg.93]    [Pg.466]   
See also in sourсe #XX -- [ Pg.159 ]



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Configuration Interaction

Configuration interaction selection

Configuration selection

Configurational interaction

State selection

State selective

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