Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory

The analytical gradient of the “scaled opposite spin” (SOS-) and “modified opposite spin” (MOS-) second-order Møller−Plesset perturbation theory (MP2) methods is derived and implemented. Both energy and the first derivative can be evaluated efficiently with a fourth-order scaling algorithm by using...

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Veröffentlicht in:	Journal of chemical theory and computation 2007-05, Vol.3 (3), p.988-1003
Hauptverfasser:	Lochan, Rohini C, Shao, Yihan, Head-Gordon, Martin
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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