Journal of Physical Chemistry A, Vol.102, No.52, 10900-10902, 1998
Improvement of multiconfigurational wave functions and energies by correlation energy functionals
Several aspects of hybrid methods resulting from combining multiconfigurational (MC) wave functions with correlation energy functionals are discussed, in particular for a family of functionals recently proposed.(1,2) It is found that adding the correlation at the end of a MC calculation instead of including it in the self-consistent procedure constitutes an excellent approximation. MC potential energy curves and spectroscopic constants show a significant improvement after being corrected with correlation energies from this family of functionals.
Keywords:DYNAMIC ELECTRON CORRELATION;SECOND ROW ATOMS;DIATOMIC-MOLECULES;HARTREE-FOCK;APPROXIMATE CALCULATION;DENSITYFUNCTIONALS;FRAMEWORK;FORMALISM;EXCHANGE;HYDRIDES