Many-body perturbation theory applied to H2

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Abstract
Diagrammatic many‐body perturbation theory is applied to the H2 molecule using a discrete basis set composed of Gaussian orbitals. Three different zero‐order potentials are tried. Corrections through third order are calculated, and higher orders are estimated. The energy obtained is accurate to about 1 kcal/mole. The technique of partial summation of certain classes of diagrams by denominator shifts is investigated. Dipole polarizabilities and transition moments are also calculated, with an accuracy of 5% or better. The use of the geometric approximation to estimate high‐order corrections is discussed.