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An implementation of RI–SCF on parallel computers

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

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
153 KB
Volume
64
Category
Article
ISSN
0020-7608

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✦ Synopsis

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.

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