Method of complex molecular orbitals

Abstract

Abstract In the spirit of Löwdin's extended HF scheme, an SCF method for the description of the molecular ground state, based on complex molecular orbitals, is developed. As a special case the method of parity mixing in orbitals is formulated. A calculational procedure for solving derived secular equations is described and numerical results, obtained in the minimal basis set, are reported for the N 2 and CO molecule. Resulting ground state energies are close to the energies of the CI calculations with the same set of orbitals.