Correlation energy in LiH, BH, and HF with many-body perturbation theory using slater-type atomic orbitals

Many-body perturbation theory is applied to LiH, BH, and HF within the Slater orbital basis sets of Cade and Huo. Both a VV and a VN−1 potential for the “virtual” orbitals are considered. The energies obtained with the VV orbitals or the VN−1 set are comparable when the third-order contributions are included. The calculated correlation energy for HF is -0.2897 hartree or about 76% of the experimental value.