An Implementation of RI-SCF on Parallel Computers

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

Research output: Contribution to journalArticlepeer-review

54 Citations (Scopus)

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 languageEnglish
Pages (from-to)63-69
Number of pages7
JournalInternational Journal of Quantum Chemistry
Volume64
Issue number1
DOIs
Publication statusPublished - 15 Jul 1997

Keywords

  • APPROXIMATE INTEGRALS
  • LARGE MOLECULES
  • BASIS-SETS

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