Spin splittings from first-order symmetry-adapted perturbation theory without single-exchange approximation

The recently proposed spin-flip symmetry-adapted perturbation theory (SF-SAPT) first-order exchange energy [Patkowski et al., J. Chem. Phys. 148, 164110 (2018)] enables the standard open-shell SAPT approach to treat arbitrary spin states of the weakly interacting complex. Here, we further extend fir...

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Veröffentlicht in:	The Journal of chemical physics 2019-02, Vol.150 (7), p.074109-074109
Hauptverfasser:	Waldrop, Jonathan M., Patkowski, Konrad
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Dimers Electron spin Electrons Exchanging Mathematical analysis Perturbation theory Physics Symmetry
Online-Zugang:	Volltext
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