Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 501, Issue -, Pages 147-152Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0166-1280(99)00423-6
Keywords
weighted density approximation; shell partitioning
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We have previously developed an efficient implementation of the weighted density approximation for use in quantum chemistry. While the ground state atomic energies were accurate, the results for bond lengths, vibrations and dissociation energies of small home-nuclear dimers were disappointing. This formulation, however, did not correct for the effects of intershell interactions. When the density is partitioned into core and valence contributions, the results are in good agreement with experimental measurements, and improve upon the predictions from the local spin-density approximation and a representative generalized gradient approximation. (C) 2000 Elsevier Science B.V. All rights reserved.
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