Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

A large-scale implementation of the complete active space self-consistent field (CASSCF) method is presented. The active space is described using the variational two-electron reduced-density-matrix (v2RDM) approach, and the algorithm is applicable to much larger active spaces than can be treated usi...

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Veröffentlicht in:	Journal of chemical theory and computation 2016-05, Vol.12 (5), p.2260-2271
Hauptverfasser:	Fosso-Tande, Jacob, Nguyen, Truong-Son, Gidofalvi, Gergely, DePrince, A. Eugene
Format:	Artikel
Sprache:	eng
Schlagworte:	Approximation Computation Density Energy gap Mathematical analysis Optimization Orbitals
Online-Zugang:	Volltext
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