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Unrestricted Hartree-Fock restricted high-spin open-shell

We shall now follow the unrestricted Hartree-Fock (UHF) formalism to obtain a restricted high-spin open-shell functions as proposed in [34], [35]. In order to eliminate spin contamination in the UHF function f i, the following spin purity constraint is imposed on the spatial orbitals ... [Pg.114]

See other pages where Unrestricted Hartree-Fock restricted high-spin open-shell is mentioned: [Pg.397]    [Pg.16]    [Pg.189]    [Pg.189]    [Pg.182]    [Pg.462]    [Pg.338]    [Pg.2168]    [Pg.18]   


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Hartree restricted

Hartree restricted open-shell

Hartree unrestricted

Open shell

Restricted open-shell Hartree-Fock

Restricted openings

Spin-restricted Hartree-Fock

Spin-restricted open-shell Hartree-Fock

Unrestricted Hartree-Fock

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