First-order symmetry-adapted perturbation theory for multiplet splittings

We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The previously available SAPT formalisms, except for some system-specif...

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Veröffentlicht in:	The Journal of chemical physics 2018-04, Vol.148 (16), p.164110-164110
Hauptverfasser:	Patkowski, Konrad, Żuchowski, Piotr S., Smith, Daniel G. A.
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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