Hellmann–Feynman and virial theorems and the total energy of molecules

Abstract

Using the Hellmann–Feynman and virial theorems, a simple method has been developed to correct the potential energy curve of molecules obtained by an approximate calculation. The method is applied to the potential energy curves of N₂, O₂, F₂, and CO calculated by the multiple scattering SCF‐X_α theory, as an illustration.