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Kinetic balance, unrestricted

Table 4. The isotropic indirect spin-spin coupling constant of calculated at various levels of theory. LL refers to the Levy-Leblond Hamiltonian, std refers to a full relativistic calculation using restricted (RKB) or unrestricted (UKB) kinetic balance, spf refers to calculations based on a spin-free relativistic Hamiltonian. Columns F, G and whether quaternion imaginary parts are deleted (0) or not (1) from the regular Fock matrix F prior to one-index transformation, from the two-electron Fock matrix G... Table 4. The isotropic indirect spin-spin coupling constant of calculated at various levels of theory. LL refers to the Levy-Leblond Hamiltonian, std refers to a full relativistic calculation using restricted (RKB) or unrestricted (UKB) kinetic balance, spf refers to calculations based on a spin-free relativistic Hamiltonian. Columns F, G and whether quaternion imaginary parts are deleted (0) or not (1) from the regular Fock matrix F prior to one-index transformation, from the two-electron Fock matrix G...
This approach has been termed unrestricted kinetic balance (UKB), as opposed to the alternative restricted kinetic balance (RKB) [8]. [Pg.268]

Q. Sun, W. Liu, W. Kutzelnigg. Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations. Theor. Chem. Acc., 129 (2011) 423-436. [Pg.696]

See other pages where Kinetic balance, unrestricted is mentioned: [Pg.67]    [Pg.67]    [Pg.376]    [Pg.377]    [Pg.377]    [Pg.377]    [Pg.399]    [Pg.269]    [Pg.63]    [Pg.200]    [Pg.78]   
See also in sourсe #XX -- [ Pg.376 , Pg.377 ]



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Kinetic-balance

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