Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12

摘要

We present an implementation of analytical energy gradients for the explicitly correlated coupled cluster singles and doubles method with perturbative triples corrections [CCSD(T)-F12]. The accuracy of the CCSD(T)-F12 analytical gradient technique is demonstrated by computing equilibrium geometries for a set of closed-shell molecules containing first- and second-row elements. Near basis-set limit equilibrium geometries are obtained with triple-zeta correlation consistent basis sets. Various approximations in the F12 treatment are compared, and the effects of these are found to be small. Published by AIP Publishing.