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February 16, 2005The Journal of Chemical Physics175 citations

Coupled-cluster theory with simplified linear-r12 corrections: The CCSD(R12) model

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HFHeike FlieglWKWim KlopperCHChristof Hättig

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Abstract

A simplified singles-and-doubles linear-r(12) corrected coupled-cluster model, denoted CCSD(R12), is proposed and compared with the complete singles-and-doubles linear-r(12) coupled-cluster method CCSD-R12. An orthonormal auxiliary basis set is used for the resolution-of-the-identity approximation to calculate three-electron integrals needed in the linear-r(12) Ansatz. Basis-set convergence is investigated for a selected set of atoms and small molecules. In a large basis, the CCSD(R12) model provides an excellent approximation to the full linear-r(12) energy contribution, whereas the magnitude of this contribution is significantly overestimated at the level of second-order perturbation theory.

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Fliegl et al. (2005) studied this question.

synapsesocial.com/papers/6a06be0102b4a6d6a3d3c319https://doi.org/10.1063/1.1850094
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