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Charge renormalization at the large‐D limit for diatomic molecules
1995
Journal of Chemical Physics
The charge renormalization procedure for the calculation of the correlation energy of atoms utilizing the analytically known large-D limit solutions for the exact and Hartree-Fock equations is extended to diatomic molecules. This procedure is based on the variation of the nuclear charge, Z, and internuclear distance, R, of the Hartree-Fock Hamiltonian such that the Hartree-Fock energy will be significantly closer to the exact energy. We calculate to first order in ␦Z the leading contribution to
doi:10.1063/1.470379
fatcat:vzjlg6llrzgqpktkqi5xj2mmni