The Electron Affinity as the Highest Occupied Anion Orbital Energy with a Sufficiently Accurate Approximation of the Exact Kohn–Sham Potential
Author:
Affiliation:
1. Università degli Studi della Basilicata, Viale dell’Ateneo Lucano 10, 85100 Potenza, Italy
2. Sectie Theoretische Chemie, FEW, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
http://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00981
Reference85 articles.
1. Explicitly correlated renormalized second-order Green’s function for accurate ionization potentials of closed-shell molecules
2. Insights into Direct Methods for Predictions of Ionization Potential and Electron Affinity in Density Functional Theory
3. Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach
4. Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory
5. Direct ΔMBPT(2) method for ionization potentials, electron affinities, and excitation energies using fractional occupation numbers
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