Journal
MOLECULAR PHYSICS
Volume 109, Issue 3, Pages 407-417Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2010.526641
Keywords
explicit correlation; coupled-cluster; core-valence correlation; F12-methods
Funding
- DFG, NSF-DFG
- Stuttgart SimTech Cluster of Excellence
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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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