Abstract
The graphical techniques of spin algebras are combined with a diagrammatic approach based on the time independent Wick theorem to yield the spin-adapted form of the coupled cluster theory. The general rules for the implementation of this formalism are formulated and illustrated on the basic coupled-pair many-electron theory pertaining to closed shell ground states, for which case the explicit spin-adapted equations are derived. The advantages of the spin-adapted form of the theory are discussed along with the new insights it affords.
Keywords
Diagrammatic reasoningFormalism (music)Coupled clusterElectronic correlationSpin (aerodynamics)Cluster (spacecraft)Open shellTheoretical physicsPhysicsStatistical physicsQuantum mechanicsElectronMathematicsComputer scienceMoleculeThermodynamics
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Publication Info
- Year
- 1977
- Type
- article
- Volume
- 67
- Issue
- 1
- Pages
- 303-318
- Citations
- 244
- Access
- Closed
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Cite This
Josef Paldus
(1977).
Correlation problems in atomic and molecular systems. V. Spin-adapted coupled cluster many-electron theory.
The Journal of Chemical Physics
, 67
(1)
, 303-318.
https://doi.org/10.1063/1.434526
Identifiers
- DOI
- 10.1063/1.434526