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Multireference configuration self-consistent field orbitals

A more balanced description thus requires multiconfiguration self-consistent field (MCSCF)-based methods, where the orbitals are optimized for each particular state or optimized for a suitable average of the desired states (state-averaged MCSCF). In semiempirical methods, however, an MCSCF procedure is normally not required due to the limited flexibility of the minimal valence atomic orbital basis commonly used in these methods. Instead, a multireference Cl method including a limited number of suitably chosen configurations will be appropriate. [Pg.360]


See other pages where Multireference configuration self-consistent field orbitals is mentioned: [Pg.50]    [Pg.12]    [Pg.109]    [Pg.203]    [Pg.12]    [Pg.236]    [Pg.466]    [Pg.501]    [Pg.334]    [Pg.276]    [Pg.207]    [Pg.613]    [Pg.660]    [Pg.1732]    [Pg.170]    [Pg.16]    [Pg.88]    [Pg.117]    [Pg.118]    [Pg.407]   
See also in sourсe #XX -- [ Pg.279 ]




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