Reaching high accuracy for energetic properties at second-order perturbation cost by merging self-consistency and spin-opposite scaling (2310.18154v1)

Abstract: Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that may be the simplest correlated method beyond Hartree-Fock. We have recently developed a self-consistent perturbation theory named one-body M{\o}ller-Plesset second-order perturbation theory (OBMP2) and shown that it can resolve issues caused by the non-iterative nature of standard perturbation theory. In the present work, we extend the method by introducing the spin-opposite scaling to the double-excitation amplitudes, resulting in the O2BMP2 method. We assess the O2BMP2 performance on the triple-bond N2 dissociation, singlet-triplet gaps, and ionization potentials. O2BMP2 performs much better than standard MP2 and reaches the accuracy of coupled-cluster methods in all cases considered in this work.