An implementation of RI-SCF on parallel computers

Herbert A. Früchtl; Rick A. Kendall; Robert J. Harrison; Kenneth G. Dyall

doi:10.1002/(sici)1097-461x(1997)64:1<63::aid-qua7>3.0.co;2-%23

An implementation of RI-SCF on parallel computers

Herbert A. Früchtl
, Rick A. Kendall
, Robert J. Harrison
, Kenneth G. Dyall

Applied Mathematics and Statistics

Environmental Molecular Sciences Laboratory
Eloret

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

72 Scopus citations

Abstract

The resolution of the identity (RI) 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.

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-%23
State	Published - 1997

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10.1002/(sici)1097-461x(1997)64:1<63::aid-qua7>3.0.co;2-%23

Cite this

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AU - Kendall, Rick A.

AU - Harrison, Robert J.

AU - Dyall, Kenneth G.

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AB - The resolution of the identity (RI) 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.

UR - https://www.scopus.com/pages/publications/0001785244

U2 - 10.1002/(sici)1097-461x(1997)64:1<63::aid-qua7>3.0.co;2-%23

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

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An implementation of RI-SCF on parallel computers

Abstract

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