Self-consistent time-dependent Hartree–Fock calculations of dynamic polarizabilities, dispersion forces, and nuclear spin–spin coupling constants for the H2 and HF molecules

Publisher Website
Google Scholar
Abstract
We present a self‐consistent time‐dependent Hartree–Fock scheme for calculating excitation frequencies, oscillator strengths, dynamic polarizabilities, dispersion forces, and indirect nuclear spin–spin coupling constants. Ab initio applications on the H2 and HF molecules have been performed. The effect of two‐particle, two‐hole excitation corrections are included. The results show that the method offers an accurate and economical alternative to configuration interaction for introducing correlation in second order properties. The spin–spin coupling constants, which depend on the triplet excited states, are most influenced by the self‐consistency procedure.