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Decoupled Hartree-Fock methods. I. Calculations for atoms with orthogonalized orbitals (1972)

Náray-Szabó, G.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 6 (1972), S. 779-785

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: By a proper approximation of the interaction term in a many-electron Hamiltonian the Hartree-Fock equations are decoupled. Making use of this simplification one obtains a good initial guess for the wave function with minimal computational work. Refining the procedure, the exact HF limit can be achieved. Total energies, ionization potentials and excitation energies for light atoms are calculated.

Additional Material: 3 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560060418

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