Journal
MOLECULAR PHYSICS
Volume 111, Issue 9-11, Pages 1109-1118Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2013.798435
Keywords
ECC2; coupled cluster; electron correlation; subsystems
Funding
- Spanish MINECO [CTQ2010-19738]
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We present a size-extensive extension to the CC2 model that avoids the complications with quasi-degeneracies that are present in the CC2 model and related perturbation theory-based approaches. The formulation also provides a consistent model for treating different parts of a molecular system at different levels of electron correlation. Such a subsystem approach leads to large reductions in the computational requirements without compromising the accuracy. In this initial study, we focus on static molecular properties.
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