6533b85cfe1ef96bd12bc965
RESEARCH PRODUCT
Communication: Restoring full size extensivity in internally contracted multireference coupled cluster theory.
Matthias HanauerAndreas Köhnsubject
Operator (computer programming)Coupled clusterComputer scienceQuantum mechanicsGeneral Physics and AstronomyStatistical physicsPhysical and Theoretical ChemistryReference functionSize consistency and size extensivityWave functiondescription
The reason for the lack of size extensivity in the valence space in current implementations of internally contracted multireference coupled cluster theories is the procedure used to eliminate redundant components from the cluster operator. We present a simple way to restore full size extensivity by performing this critical step in a basis of excitation operators that are normal ordered with respect to the multiconfigurational reference function.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-10-07 | The Journal of chemical physics |