N-electron valence state perturbation theory¶
C Angeli, R. C., & Malrieu, J. P. (2002). N-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants.
Cited by¶
2 citations across 1 artifact.
Domain-specific¶
- N-electron valence state perturbation theory
- Mathematical computational-chemistry identity only; no laboratory or synthesis procedure is provided.
- … active orbitals, CAS reference and state averaging, zeroth-order Hamiltonian, contraction variant, perturber classes, denominators, energy correction and convergence diagnostics are explicit. to An applied instance preserves the same invariant under changed scale, notation, dataset, jurisdiction, or implementation..
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