Spin-Unrestricted Second-Order Møller–Plesset (MP2) Forces for the Condensed Phase: From Molecular Radicals to F‑Centers in Solids

To obtain consistent geometries for the computation of properties, nuclear gradients are essential. Here, we report a fully periodic Γ-point, massively parallel implementation of spin-unrestricted second-order Møller–Plesset (MP2) forces. It is based on the resolution-of-identity and Gaussian and pl...

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Veröffentlicht in:	Journal of chemical theory and computation 2016-05, Vol.12 (5), p.2214-2223
Hauptverfasser:	Rybkin, Vladimir V, VandeVondele, Joost
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Asymptotic properties Computation Density distribution Materials science Mathematical analysis Plane waves Radicals
Online-Zugang:	Volltext
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