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Article Dans Une Revue Molecular Physics Année : 2010

Explicitly correlated coupled cluster methods with pair-specific geminals

Résumé

Explicitly correlated MP2-F12 and CCSD(T)-F12 methods with orbital-pair-specific Slater-type geminals are proposed. The fixed amplitude ansatz of Ten-no is used, and different exponents of the Slater geminal functions can be chosen for core-core, core-valence, and valence-valence pairs. This takes care of the different sizes of the correlation hole and leads to improved results when inner-shell orbitals are correlated. The complications and the extra computational cost as compared to corresponding calculations with a single geminal are minor. The improved accuracy of the method is demonstrated for spectroscopic properties of Br$_2$, As$_2$, Ga$_2$, Cu$_2$, GaCl, CuCl, and CuBr, where the $d$-orbitals are treated as core.

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Dates et versions

hal-00638527 , version 1 (05-11-2011)

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Hans-Joachim Werner, Gerald Knizia, Frederick R Manby. Explicitly correlated coupled cluster methods with pair-specific geminals. Molecular Physics, 2010, pp.1. ⟨10.1080/00268976.2010.526641⟩. ⟨hal-00638527⟩

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