The half projected hartree-fock model for determining singlet excited states.
Yves G. Smeyers Instituto de Estructura de la Materia C.S.I.C. Serrano, 113-bis 28006- MADRID Spain.
Abstract
The Half-Projected-Hartree-Fock model (HPHF) which introdudes some electronic correlation effects into the a singlet ground state wave-function is briefly described. Two procedures for determining the HPHF orbitals are described and extended to the direct determination of singlet excited states. The procedure is applied to various examples of interest. The spectroscopic constants of the Li2 molecule lowest singlet excited states are calculated. The optimal geometries of cyclobutanone and 3-cyclopenten-1-one in their singlet (n → π*) excited state are determined. ...
