Total energies of molecules with the local density functional approximation and gaussian basis sets

Abstract

Total energies of small molecules were calculated with a local density functional (LDF) approximation within the LCAO MO SCF scheme. The local spin density functional (LSD) of Gunnarsson and Lundqvist was used. The basis sets used are of contracted gaussian type which allow comparison of LSD with Hartree-Fock (HF) results. The program for calculation of the LSD term was incorporated into the standard ab initio package. The LSD binding energies were in better agreement with experiment than those from HF.