Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 122, Issue 18, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1897378
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Using a self-consistent implementation of the Perdew-Zunger self-interaction corrected (PZ-SIC) density-functional theory, we have calculated ionization potentials (IP) and electron affinities (EA) of first- and second-row atoms and a set of small molecules. Several exchange-correlation functionals were tested. IPs and EAs were obtained by two methods: as the difference in self-consistent field (SCF) energies of neutrals and ions (Delta SCF) and as negatives of highest-occupied orbital energies. We found that, except for local spin-density approximation, PZ-SIC worsens Delta SCF IPs and EAs. On the other hand, PZ-SIC brings orbital eigenvalues into much better agreement with electron removal energies. The Perdew-Zunger SIC seems to overcorrect many-electron systems; for molecules it performs worse than for atoms. We also discuss several common approximations to PZ-SIC such as spherical averaging of orbital densities in atoms. (c) 2005 American Institute of Physics.
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