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Decoupled Hartree–Fock methods. I. Calculations for atoms with orthogonalized orbitals
Author(s) -
NáraySzabó G.
Publication year - 1972
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060418
Subject(s) - hamiltonian (control theory) , atomic orbital , hartree–fock method , wave function , excitation , ionization , atomic physics , physics , work (physics) , hartree , quantum mechanics , chemistry , electron , mathematics , ion , mathematical optimization
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.