The accuracy of dipole moments from spin-component scaled CC2 in ground and electronically excited states

Abstract

The accuracy of dipole moments calculated from wave function methods based on second-order perturbation theory is investigated in the ground and electronically excited states. Results from the approximate coupled-cluster singles-and-doubles model, CC2, Møller-Plesset perturbation theory, MP2, and the algebraic diagrammatic construction through second-order, ADC(2), are discussed together with the spin-component scaled and the scaled opposite-spin variants of these methods. The computed dipole moments show a very good correlation with data from high-resolution spectroscopy. Compared to the unscaled methods, the spin-component scaling increases the accuracy of the results and improves the robustness of the calculations. An accuracy about 0.2 to 0.1 D in the ground state and about 0.3 to 0.2 D in the electronically excited states can be achieved with these approaches.