Theoretical, Physical and Computational Chemistry
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
The general characteristics of two-body density functionals (TBDF) are explored and two new correlation energy functionals are derived using the correlation factor approach. The optimization of the parameters entering the above functionals requires exact and accurate atomic correlation energies (ACE). We revised the ACE values in the literature and obtained a new set of “exact” ACE for atoms with 2 ≤ Z ≤ 10. Unfortunately, there exist some inaccuracies in the ACE values of the second-row atoms, which make unsuitable the inclusion of them in the optimization. The ACE calculated for the first period with the above functionals, using the optimized sets of parameters, are in excellent agreement with the exact ones, while the corresponding values calculated for the second-row atoms are between the precision margins estimated by us for the exact values. © 1997 John Wiley & Sons, Inc.
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