6533b86efe1ef96bd12cb4ac
RESEARCH PRODUCT
The extended CC2 model ECC2
Henrik KochAlfredo M.j. Sánches De MerásRolf H. Myhresubject
Electronic correlationComputer scienceECC2BiophysicsExtension (predicate logic)Condensed Matter Physicelectron correlationCondensed Matter PhysicsCoupled clusterBiophysiccoupled clusterStatistical physicsAtomic physicsPerturbation theoryPhysical and Theoretical ChemistryFocus (optics)Molecular Biologysubsystemdescription
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. © 2013 Copyright Taylor and Francis Group, LLC.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2013-05-17 |