scholarly journals Importance of self-interaction-error removal in density functional calculations on water cluster anions

2020 ◽  
Vol 22 (7) ◽  
pp. 3789-3799 ◽  
Author(s):  
Jorge Vargas ◽  
Peter Ufondu ◽  
Tunna Baruah ◽  
Yoh Yamamoto ◽  
Koblar A. Jackson ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Water Cluster ◽  
Density Functional ◽  
Binding Energies ◽  
Cluster Anions ◽  
Orbital Energies ◽  
Error Removal ◽  
Electron Binding Energies ◽  
Electron Binding

Removing self-interaction errors in density functional approximations results in significantly improved vertical detachment energies of water anions and is essential for obtaining orbital energies consistent with electron binding energies.

Density-functional calculation of core-electron binding energies of glycine conformers

1996 ◽  
Vol 74 (6) ◽  
pp. 1005-1007 ◽  
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Binding Energies ◽  
Basis Set ◽  
Stable Conformer ◽  
Absolute Deviation ◽  
Core Electron ◽  
Functional Theory ◽  
Electron Binding Energies ◽  
Electron Binding

Our recent procedure of computing accurate core-electron binding energies (CEBEs) with density-functional theory is applied to glycine conformers in this work. The procedure uses the unrestricted generalized transition-state model and a combined functional of Becke's 1988 exchange with Perdew's 1986 correlation. When a large basis set such as Dunning's correlation-consistent polarized valence quadruple zeta set is used, the average absolute deviation from experiment for the CEBEs of the most stable conformer of glycine is only 0.2 eV, compared with 18 eV for Koopmans' theorem. Key words: core-electron binding energies, density-functional theory, glycine.

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