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Bond dissociation unrestricted Hartree-Fock methods

The Restricted Hatiree-Fock (RHF) method used to describe the dissociation of the chemical bond gives simply tragic results (cf. Chapter 8, p. 437), qualitatively wrong on the other hand, the Unrestricted Hartree-Fock (UHF) method gives a qualitatively correct description. [Pg.580]

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Hartree unrestricted

Hartree-Fock method

Unrestricted Hartree-Fock

Unrestricted Hartree-Fock dissociation

Unrestricted Hartree-Fock method

Unrestricted Hartree-Fock method dissociation

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