An implementation of RI–SCF on parallel computers

Autor:	Kenneth G. Dyall, Robert W. Harrison, Herbert A. Früchtl, Rick A. Kendall
Rok vydání:	1997
Předmět:	Computer science Suite Resolution (electron density) Identity (object-oriented programming) Ab initio Physical and Theoretical Chemistry Condensed Matter Physics Sample (graphics) Atomic and Molecular Physics and Optics Computational science
Zdroj:	International Journal of Quantum Chemistry. 64:63-69
ISSN:	1097-461X 0020-7608
Popis:	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
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e7af369c47062786369048e16b15c358 https://doi.org/10.1002/(sici)1097-461x(1997)64:1<63::aid-qua7>3.0.co Zobrazit plný text záznamu Plný text