Integral-Direct and Parallel Implementation of the CCSD(T) Method: Algorithmic Developments and Large-Scale Applications

A completely integral-direct, disk I/O, and network traffic economic coupled-cluster singles, doubles, and perturbative triples [CCSD­(T)] implementation has been developed relying on the density-fitting approximation. By fully exploiting the permutational symmetry, the presented algorithm is highly...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-01, Vol.16 (1), p.366-384
Hauptverfasser:	Gyevi-Nagy, László, Kállay, Mihály, Nagy, Péter R
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Chemistry Chemistry, Physical Communications traffic Density Integrals Machine learning Mathematical analysis Parallel processing Physical Sciences Physics Physics, Atomic, Molecular & Chemical Science & Technology
Online-Zugang:	Volltext
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