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CASPT perturbation theory

To set up a size-extensive perturbation theory, the zero-order Hamiltonian must be additively separable. We shall here show that, for multiplicatively separable zero-order wave functions, the CASSCF Fock operator and the zero-order energy are both additively separable but that the presence of projection operators nevertheless makes the zero-order CASPT Hamiltonian H ... [Pg.276]


See other pages where CASPT perturbation theory is mentioned: [Pg.78]    [Pg.1065]    [Pg.16]    [Pg.274]    [Pg.78]    [Pg.1065]    [Pg.16]    [Pg.274]    [Pg.128]    [Pg.79]    [Pg.586]    [Pg.128]    [Pg.363]    [Pg.258]   
See also in sourсe #XX -- [ Pg.2 , Pg.123 , Pg.127 , Pg.131 , Pg.151 ]

See also in sourсe #XX -- [ Pg.2 , Pg.80 , Pg.81 , Pg.140 ]




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CASPT

CASPT theory

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