6533b853fe1ef96bd12ad69c
RESEARCH PRODUCT
Towards a spin-adapted coupled-cluster theory for high-spin open-shell states
Oliver HeunPéter G. SzalayJürgen GaussMiriam Heckertsubject
PhysicsQuantum chemicalCoupled clusterPilot implementationQuantum mechanicsGeneral Physics and AstronomyPhysical and Theoretical ChemistryOpen shellSpin-½description
A spin-adapted coupled-cluster (SA-CC) scheme based on the additional consideration of spin constraints is proposed for the quantum chemical treatment of high-spin open-shell cases. Its computational feasibility is demonstrated via a pilot implementation within the singles and doubles approximation. Test calculations indicate that the suggested SA-CC scheme provides results of similar accuracy as the more traditional schemes without spin adaptation.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-04-08 | The Journal of Chemical Physics |