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.
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Condensed Matter Physics
- Physical and Theoretical Chemistry