## Abstract Various density functionals are applied to a number of weakly bound intermolecular ΟβΟ chargeβtransfer (CT) complexes. Most functionals, including the recently developed __m__PWPW91 and __m__PW1PW91, grossly underestimate experimental excitation energies; good agreement is obtained only
Critical Assessment of the Performance of Density Functional Methods for Several Atomic and Molecular Properties
β Scribed by Riley, Kevin E.; Op't Holt, Bryan T.; Merz, Kenneth M.
- Book ID
- 118069520
- Publisher
- American Chemical Society
- Year
- 2007
- Tongue
- English
- Weight
- 686 KB
- Volume
- 3
- Category
- Article
- ISSN
- 1549-9618
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π SIMILAR VOLUMES
Atomic populations according to the Mulliken, electrostatic, natural population, and atomic polar tensor (APT) definitions were evaluated for first-and second-row compounds using different correlated ab initio techniques, DFT methods, and basis sets. All definitions except MuUiken exhibit modest bas
## Abstract The behaviors of a large number of GGA, metaβGGA, and hybridβGGA density functionals in describing the spinβstate energetics of iron porphyrins and related compounds have been investigated. There is a large variation in performance between the various functionals for the calculations of
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