Many‐body calculation of the electric field gradient in the hydrogen molecule

Abstract

AbstractThe electric field gradient in the hydrogen molecule has been calculated by diagrammatic many‐body perturbation theory (MBPT) in Gaussian basis sets. The procedure through third order in electron correlation gives a value for the field gradient of 0.34041 a.u., which is 0.8% greater than the accurate value. The result is discussed in terms of the completeness of the basis sets and the convergence of the perturbation expansion.