Response properties with explicitly correlated coupled-cluster methodsusing a Slater-type correlation factor and cusp conditions

摘要

The recently proposed extension of the explicitly correlated coupled-cluster ansatz using cuspconditions A. Kohn, J. Chem. Phys. 130, 104104 (2009) is tested for suitability in the calculationof response properties. For this purpose, static and dynamic electrical properties up to ESHGhyperpolarizabilities as well as optical rotations have been computed within the CCSD(F12) model.It is shown that effectively converged correlation contributions can reliably be obtained usingaugmented quadruple zeta basis sets already. The ansatz is optionally equipped with an extensioncapable of reducing the one-electron basis set error. A further simplification of the method specificLagrangian aimed at reducing the computational effort has been tested and is shown to be uncritical.Furthermore, we examined the impact of conventional triple and quadruple excitations in explicitlycorrelated property calculations.