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An integrated solution strategy on parallel computers

✍ Scribed by G.S. Singh; S.S. Kulkarni

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
1022 KB
Volume
8
Category
Article
ISSN
0168-9274

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An implementation of RI–SCF on parallel
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✍ Herbert A. FrΓΌchtl; Rick A. Kendall; Robert J. Harrison; Kenneth G. Dyall πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 153 KB πŸ‘ 1 views

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 perfo