On the Breit interaction in an explicitly correlated variational Dirac–Coulomb framework

Abstract

The Breit interaction is implemented in the no-pair variational Dirac–Coulomb (DC) framework using an explicitly correlated Gaussian basis reported in the previous paper [P. Jeszenszki, D. Ferenc, and E. Mátyus, J. Chem. Phys. 156, 084111 (2022)]. Both a perturbative and a fully variational inclusion of the Breit term are considered. The no-pair DC plus perturbative Breit and the no-pair DC–Breit energies are compared with perturbation theory results including the Breit–Pauli Hamiltonian and leading-order non-radiative quantum electrodynamics corrections for low Z values. Possible reasons for the observed deviations are discussed.