An accurate Gaussian basis set for N 2, BF, and CO molecules

Abstract

A molecular improved generator coordinate Hartree–Fock (HF) method is used to generate a highly accurate Gaussian basis set (GBS) for N 2, BF, and CO molecules. This basis set contains 26s15p8d5f primitive Gaussian-type functions on each center. Our ground state HF total energies are near the HF limits, and are better than those obtained with a larger universal GBS (UGBS) (30s15p15d15f) and with specific GBSs of the same size (26s18p10d7f) for each molecule. Our second-order Møller–Plesset energy corrections are also better than the corresponding ones calculated with the larger UGBS.