Coulson–Fischer Wave Function on Self-consistent Field and Perturbation Correction

Abstract

We propose a computational method to obtain Coulson–Fischer (CF) wave functions using the conventional Gaussian-type orbital function as the basis sets and the self-consistent field method. Because the obtained wave functions are similar to unrestricted Hartree–Fock functions, the electron correlation energies can be estimated by the perturbation correction using our CF wave function. Comparing the corrected total energy with the result via the full configuration interaction confirms the usability of our method.