Parallelization of SCF calculations within Q-chem

Computer Physics Communications

Volumn 128, Issue 1, 2000, Pages 170-177

  Furlani, Thomas R ^a   Kong, Jing ^b   Gill, Peter M W ^c  

^a UNIVERSITY AT BUFFALO   (United States)

^b Q Chem Inc   (United States)

^c UNIVERSITY OF NOTTINGHAM   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CODES (SYMBOLS); COMPUTATIONAL COMPLEXITY; COMPUTER SIMULATION; DATA COMMUNICATION SYSTEMS; GROUND STATE; INTERFACES (COMPUTER); MOLECULAR DYNAMICS; PARALLEL ALGORITHMS; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY; MESSAGE PASSING INTERFACE; QUANTUM CHEMISTRY; SINGLE POINT ENERGY AND GRADIENT CALCULATIONS; SOFTWARE PACKAGE Q-CHEM;

PARALLEL PROCESSING SYSTEMS;

EID: 0034625281     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0010-4655(00)00059-X     Document Type: Article

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