ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully self-consistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The results are very similar to the ones obtained with the Hartree-Fock approach. Furthermore, we present results for ground states of positive atomic ions including correlation contributions in the approximation of Colle and Salvetti. It is found that the scheme performs significantly better than do conventional Kohn-Sham calculations. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 95-110, 1997
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
