Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Unrestricted Hartree-Fock theorems,

Unfortunately, differences in the spatial orbitals for different spins may be impractical if Cl calculations are performed afterward to improve the Hartree-Fock calculation. Therefore, the variation is restricted, to keep the same spatial function for spin up and spin down. This method is called restricted Hartree-Fock (RHF). The original method with unlimited variation of the orbital functions is called unrestricted Hartree-Fock (UHF). Only the latter satisfies the BriUouin theorem. [Pg.54]


See other pages where Unrestricted Hartree-Fock theorems, is mentioned: [Pg.179]    [Pg.69]    [Pg.75]    [Pg.119]    [Pg.145]    [Pg.7]    [Pg.450]    [Pg.50]    [Pg.179]    [Pg.14]   


SEARCH



Hartree unrestricted

Unrestricted Hartree-Fock

© 2024 chempedia.info