Parallel direct SCF and gradient program for workstation clusters

Journal of Computational Chemistry

Volumn 14, Issue 10, 1993, Pages 1142-1148

  Brode, Stefan ^b   Horn, Hans ^a   Ehrig, Michael ^a   Moldrup, Diane ^c   Rice, Julia E ^c   Ahlrichs, Reinhart ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b BASF SE   (Germany)

^c IBM ALMADEN RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO; MOLECULAR SYSTEMS; PROGRAM PACKAGES; RESIDENCE TIME; WORKSTATION CLUSTERS;

SOFTWARE PACKAGES;

EID: 66149152995     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.540141004     Document Type: Article

References (33)

1. Parallel algorithms for quantum chemistry. I. Integral transformations on a hypercube multiprocessor
2. Computational Chemistry in Industry: A Parallel Direct SCF
3. A coarse-grain parallel implementation of the direct SCF method
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5. Prescreening of two-electron integral derivatives in SCF gradient and Hessian calculations
6. Coulombic potential energy integrals and approximations
7. Principles for a directSCF approach toLICAO-MOab-initio calculations
8. ImprovedSCF convergence acceleration
9. Ab-initio-Untersuchungen zu Struktur und Stabilität von [R3SiAl]4, R = H, Me,tBu