Matches in SemOpenAlex for { <https://semopenalex.org/work/W3165597936> ?p ?o ?g. }
- W3165597936 endingPage "4143" @default.
- W3165597936 startingPage "4122" @default.
- W3165597936 abstract "Perturbative correction to a wave function built from singlet–triplet mixed two-electron functions (geminals) is derived in the context of symmetry-adapted schemes, applying partial spin-projection. Imposing the constraint of strong orthogonality of geminals results in a reference function that captures static correlation in a computationally feasible way. In case of a lack of spin purification, the product of spin-unrestricted geminals is generally spin-contaminated, potentially undermining performance of a subsequent dynamic correlation treatment. In this work, spin symmetry of the reference is partially restored by half-projection in a variation-after-projection scheme. Applying perturbation theory (PT) to recover the missing part of electron correlation is hampered by the fact that an obvious choice for a zero-order Hamiltonian is not provided. The situation is amended by adopting the formalism of symmetry-adapted PT. The resulting framework is tested on singlet–triplet gaps of biradicaloids, and it is found to perform well in situations where its unprojected counterpart fails because of spin contamination." @default.
- W3165597936 created "2021-06-07" @default.
- W3165597936 creator A5024705972 @default.
- W3165597936 creator A5047782696 @default.
- W3165597936 creator A5051605112 @default.
- W3165597936 date "2021-06-04" @default.
- W3165597936 modified "2023-10-18" @default.
- W3165597936 title "Symmetry-Adapted Perturbation with Half-Projection for Spin Unrestricted Geminals" @default.
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