Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 129, Issue 22, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3036926
Keywords
density functional theory; differentiation; perturbation theory
Funding
- Conacyt
- National Science Foundation [CHE-0451810]
- Air Force Research Laboratory Latin American Initiative Project
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An efficient method for the analytic evaluation of Fukui functions is proposed. Working equations are derived and numerical results are used to validate the method on medium size set of molecules. In addition to the obvious advantages of analytic differentiation, the proposed method is efficient enough to be considered a practical alternative to the finite difference formulation used routinely. The reliability of the approximations used here is demonstrated and discussed. Problems found in other methods for prediction of electrophilic centers are corrected automatically when using the new method.
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