NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Computer Physics Communications

Volumn 181, Issue 9, 2010, Pages 1477-1489

  Valiev, M ^a   Bylaska, E J ^a   Govind, N ^a   Kowalski, K ^a   Straatsma, T P ^a   Van Dam, H J J ^a   Wang, D ^a   Nieplocha, J ^a   Apra, E ^b   Windus, T L ^c   De Jong, W A ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b OAK RIDGE NATIONAL LABORATORY   (United States)

^c IOWA STATE UNIVERSITY   (United States)

Author keywords

Coupled cluster; DFT; NWChem; Plane wave methods; QMMM

Indexed keywords

COMPUTATIONAL ARCHITECTURE; COMPUTATIONAL FRAMEWORK; COUPLED CLUSTERS; LARGE SCALE SIMULATIONS; MODULAR SOFTWARES; MOLECULAR SIMULATIONS; OPEN-SOURCE; OPEN-SOURCE SOLUTIONS; PARALLEL IMPLEMENTATIONS; PARALLEL PERFORMANCE; PLANE WAVE METHODS;

ELASTIC WAVES; SOFTWARE DESIGN;

COMPUTATIONAL CHEMISTRY;

EID: 77955309392     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.04.018     Document Type: Article

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