Computational Study of Vertical Ionization Potentials Using Density Functional Theory and Green's Function Methods
Author:
Publisher
Wiley
Subject
General Chemistry
Link
http://onlinelibrary.wiley.com/wol1/doi/10.1002/jccs.200000016/fullpdf
Reference44 articles.
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4. Statistical Exchange-Correlation in the Self-Consistent Field
5. Study of transition-state methods in the calculation of vertical ionization potentials by local density approximation
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2. An evaluation of exchange-correlation functionals for the calculations of the ionization energies for atoms and molecules;Journal of Electron Spectroscopy and Related Phenomena;2009-04
3. Molecular electronic excitations calculated from a solid-state approach: Methodology and numerics;Physical Review B;2005-12-30
4. Is HAM/3 (hydrogenic atoms in molecules, version 3) a semiempirical version of dft (density functional theory) for ionization processes?;Journal of the Brazilian Chemical Society;2004-04
5. THE ESTIMATIONS OF INNER-SHELL IONIZATION ENERGIES FOR ALKYL HALIDES: A DESIGNATED SINGLE-CONFIGURATION CASSCF APPROACH AND ADVANCED CORRECTION;Journal of Theoretical and Computational Chemistry;2004-03
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