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- W152584252 abstract "Publisher Summary This chapter discusses and compares different strategies to improve the accuracy by domain extensions at fixed geometries. This allows approaching the non-local solution to arbitrary precision. However, the computational effort increases rather quickly with the domain sizes, in particular for local coupled cluster with single and double excitations and perturbative treatment of triple excitations [LCCSD(T)], and therefore, it is important to find a best compromise between accuracy and cost. The accuracy of local coupled-cluster calculations depends on (1) the domain sizes and (2) the definition of the strong-pair list included in the LCCSD. These approximations can be controlled using connectivity or distance criteria. In most cases, the domain and the weak-pair approximations in LCCSD(T0)|LMP2 calculations compensate each other to a large extent. Therefore, rather accurate results are obtained with the standard approximation in which the domains are determined by the BP procedure and strong orbital pairs are determined by the condition that the domains of the two orbitals overlap." @default.
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- W152584252 date "2006-01-01" @default.
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- W152584252 title "Chapter 4 On the Selection of Domains and Orbital Pairs in Local Correlation Treatments" @default.
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- W152584252 doi "https://doi.org/10.1016/s1574-1400(06)02004-4" @default.
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