Decoupled Hartree–Fock methods. I. Calculations for atoms with orthogonalized orbitals

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Abstract

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.

Original languageEnglish
Pages (from-to)779-785
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume6
Issue number4
DOIs
Publication statusPublished - 1972

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Hamiltonians
Ionization potential
Excitation energy
Wave functions
Potential energy
Refining
orbitals
Atoms
refining
simplification
ionization potentials
atoms
wave functions
energy
approximation
excitation
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

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abstract = "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.",
author = "G. N{\'a}ray-Szab{\'o}",
year = "1972",
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journal = "International Journal of Quantum Chemistry",
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publisher = "John Wiley and Sons Inc.",
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AB - 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.

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