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

The 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.