MC-QCISD: Multi-Coefficient Correlation Method Based on Quadratic Configuration Interaction with Single and Double Excitations

Abstract

This paper presents a multi-coefficient correlation method based on quadratic configuration interaction with single and double excitations (MC-QCISD) and basis sets using segmented contraction and having the same exponential parameters in the s and p spaces. The results are comparable to a previous multi-coefficient correlation method based on coupled cluster theory with less efficient correlation-consistent basis sets, and they are better than a previous multi-coefficient correlation method based on Møller−Plesset fourth order perturbation theory with single, double, and quadruple excitations with correlation-consistent basis functions. The mean unsigned error per bond of the MC-QCISD method is 0.72 kcal/mol. The new method should be very efficient for computing geometries of open-shell transition states.