Improving half-projected spin-contaminated wave functions by multi-configuration perturbation theory
Zsuzsanna É. Mihálka, Ágnes Szabados, Péter R. Śurján
Abstract
Allowing triplet components of individual geminals, spin-contaminated strongly orthogonal geminal wave functions may emerge, which can be ameliorated by spin-projection techniques. Of the latter, half-projection was previously shown to be useful, offering a compromise between the amount of remaining spin-contamination and the violation of size consistency generated by projection. This paper investigates how a half-projected spin-contaminated geminal wave function can be improved by multi-configuration perturbation theory to incorporate dynamical correlation effects.
Topics & Concepts
GeminalWave functionPerturbation theory (quantum mechanics)Perturbation (astronomy)Projection (relational algebra)Spin (aerodynamics)Consistency (knowledge bases)Configuration interactionStatistical physicsPhysicsQuantum mechanicsChemistryMathematicsMoleculeThermodynamicsAlgorithmStereochemistryGeometryAdvanced Chemical Physics StudiesElectron Spin Resonance StudiesQuantum chaos and dynamical systems