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The optimized effective potential method of density functional theory: Applications to atomic and molecular systems
Author(s) -
Grabo T.,
Gross E. K. U.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:1<95::aid-qua10>3.0.co;2-5
Subject(s) - diatomic molecule , basis set , density functional theory , chemistry , potential method , ion , set (abstract data type) , atomic physics , basis (linear algebra) , computational chemistry , quantum mechanics , molecule , statistical physics , physics , algorithm , mathematics , computer science , geometry , programming language
Using the optimized effective potential method in conjunction withthe semianalytical approximation due to Krieger, Li, and Iafrate, weperformed fully self‐consistent exact exchange‐only density functionalcalculations for diatomic molecules with a fully numerical basis‐set‐freemolecular code. The results are very similar to the ones obtained with theHartree–Fock approach. Furthermore, we present results for groundstates of positive atomic ions including correlation contributions in theapproximation of Colle and Salvetti. It is found that the scheme performssignificantly better than do conventional Kohn‐Shamcalculations. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 95–110, 1997