Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients

We report the derivation of approximate analytical nuclear ground‐state uncoupled frozen density embedding (FDEu) gradients for the resolution of identity (RI) variant of the second‐order approximate coupled cluster singles and doubles (RICC2) as well as density functional theory (DFT), and an effic...

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Veröffentlicht in:	Journal of computational chemistry 2016-05, Vol.37 (12), p.1092-1101
Hauptverfasser:	Heuser, Johannes, Höfener, Sebastian
Format:	Artikel
Sprache:	eng
Schlagworte:	ab initio program Carbon Carbon monoxide Case studies Chemistry Clusters Computing time coupled cluster Coupling (molecular) Density density fitting Density functional theory Derivation Dispersion Environments Exchanging Frozen ground frozen-density embedding Magnesium Magnesium oxide Mathematical analysis Mathematical models Molecules Nuclei Permissible error properties Thymine Wave dispersion
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