An Implementation of RI-SCF on Parallel Computers

Herbert Anton Fruchtl; R A Kendall; R J Harrison; K G Dyall

doi:10.1002/(SICI)1097-461X(1997)64:1&lt;63::AID-QUA7&gt;3.0.CO;2-#

An Implementation of RI-SCF on Parallel Computers

Herbert Anton Fruchtl
, R A Kendall
, R J Harrison
, K G Dyall

Research output: Contribution to journal › Article › peer-review

Abstract

The resolution of the identity (RT) approximation to the Hartree-Fock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a description of the method, a detailed account of the implementation is given. We present a sample calculation and compare its performance and accuracy to an ''exact'' direct SCF calculation. Problems and limitations of the method are also discussed. (C) 1997 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	63-69
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	64
Issue number	1
DOIs	https://doi.org/10.1002/(SICI)1097-461X(1997)64:1<63::AID-QUA7>3.0.CO;2-#
Publication status	Published - 15 Jul 1997

Keywords

APPROXIMATE INTEGRALS
LARGE MOLECULES
BASIS-SETS

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AU - Fruchtl, Herbert Anton

AU - Kendall, R A

AU - Harrison, R J

AU - Dyall, K G

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AB - The resolution of the identity (RT) approximation to the Hartree-Fock method was implemented within the NWChem suite of ab initio programs for parallel computers. After a description of the method, a detailed account of the implementation is given. We present a sample calculation and compare its performance and accuracy to an ''exact'' direct SCF calculation. Problems and limitations of the method are also discussed. (C) 1997 John Wiley & Sons, Inc.

KW - APPROXIMATE INTEGRALS

KW - LARGE MOLECULES

KW - BASIS-SETS

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U2 - 10.1002/(SICI)1097-461X(1997)64:1<63::AID-QUA7>3.0.CO;2-#

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SP - 63

EP - 69

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 1

ER -

An Implementation of RI-SCF on Parallel Computers

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Keywords

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