Diagrammatic perturbation theory: An application to the nitrogen, carbon monoxide, and boron fluoride molecules using a universal even-tempered basis set

Abstract

Diagrammatic many‐body perturbation theory is applied to the nitrogen, carbon monoxide, and boron fluoride molecules. The same universal even‐tempered basis set of Slater functions is used to parameterize the single particle state functions in each of the molecules. Calculations are performed at nuclear separations of 1.75, 2.00, 2.25, and 2.50 bohr. Approximately 83.7%, 82.7%, and 77.1% of the correlation energy is recovered in N₂, CO, and BF at their respective equilibrium internuclear distances.