An implementation of RI–SCF on parallel computers

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. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 63–69, 1997

Keywords

Computational chemistryComputational scienceComputer scienceParallel computingChemistry

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Publication Info

Year: 1997
Type: article
Volume: 64
Issue: 1
Pages: 63-69
Citations: 71
Access: Closed

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APA Style

                            
                                
                                    Herbert Früchtl, 
                                
                                    Rick A. Kendall, 
                                
                                    Robert J. Harrison
                                
                                et al.
                            
                            (1997). 
                            An implementation of RI–SCF on parallel computers. 
                            International Journal of Quantum Chemistry
                            , 64
                            (1)
                            , 63-69.
                            https://doi.org/10.1002/(sici)1097-461x(1997)64:1<63::aid-qua7>3.0.co;2-#
                        

Identifiers

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