☆ 4.7 Article

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

JOURNAL OF CHEMICAL PHYSICS (2009)

期刊

JOURNAL OF CHEMICAL PHYSICS

卷 131, 期 12, 页码 -

出版社

AMER INST PHYSICS

DOI: 10.1063/1.3238237

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Chemistry, Physical Physics, Atomic, Molecular & Chemical

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Deutsche Forschungsgemeinschaft [KO 2773/2]

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摘要

The recently proposed extension of the explicitly correlated coupled-cluster ansatz using cusp conditions [A. Kohn, J. Chem. Phys. 130, 104104 (2009)] is tested for suitability in the calculation of response properties. For this purpose, static and dynamic electrical properties up to ESHG hyperpolarizabilities 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 using augmented quadruple zeta basis sets already. The ansatz is optionally equipped with an extension capable of reducing the one-electron basis set error. A further simplification of the method specific Lagrangian 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 explicitly correlated property calculations. (C) 2009 American Institute of Physics. [doi:10.1063/1.3238237]

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