The optimized effective potential method
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T. Grabo; E. K. U. Gross
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Article
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1997
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John Wiley and Sons
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English
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Using the optimized effective potential method in conjunction with the semianalytical approximation due to Krieger, Li, and Iafrate, we performed fully selfconsistent exact exchange-only density functional calculations for diatomic molecules with a fully numerical basis-set-free molecular code. The