Hartree-Fock method, general

Eden, R. J., Phys. Rev. 99, 1418, "Nuclear saturation a generalized Hartree-Fock method."... [Pg.342]

Open-shell Pseudohamiltonians.—The majority of atoms do not have valence structures which can be represented by the fully closed-shell wavefunction of equation (14), and consequently ab initio pseudopotentials cannot be derived directly from the theory outlined above. Acceptable wavefunctions for such atoms require either more than one determinant or the use of the symmetry-equivalenced or generalized Hartree-Fock method, and usually include partially filled shells. The total all-electron wavefunction may be symbolically expressed in terms of four subspaces,... [Pg.109]

Some Studies of the General Hartree-Fock Method... [Pg.79]

Lowdin PO, Mayer I. Some studies of the general Hartree-Fock method. Adv Quantum Chem 1992 24 79-114. [Pg.86]

Optimal Spinorbitals Are Solutions of the Fock Equation (General Hartree-Fock Method) Unrestricted Hartree-Fock (UHF) Method... [Pg.389]

We have derived the general Hartree-Fock method (GHF, p. 407) providing completely free variations for the spinorbitals taken from Eq. (8.1). As a result, the Fock equation [Eq. (8.27)] was derived. [Pg.440]

The Fock equation for optimal spinorbitals (General Hartree-Fock method - GHF)... [Pg.324]

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