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Localized Orbital Corrections for the Barrier Heights in Density Functional Theory

โœ Scribed by Hall, Michelle Lynn; Goldfeld, Dahlia A.; Bochevarov, Arteum D.; Friesner, Richard A.


Book ID
121788619
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
764 KB
Volume
5
Category
Article
ISSN
1549-9618

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The local orbital energy and density fun
โœ Ralph G. Pearson; William E. Palke ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 398 KB

## Abstract From the viewpoint of density functional theory, an expression is derived which improves the average energy of a trial density. Applications to atoms and molecules are made using wave function methods and are based on properties of the variance, which is defined as \documentclass{articl