期刊
JOURNAL OF CHEMICAL PHYSICS
卷 134, 期 17, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3590364
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资金
- global research network [NRF-2010-220-C00017]
- national research foundation [NRF-2010-0016487, NRF-2010-0017172]
- National Science Foundation (NSF) [CHE-0809859]
- MOEHRD
- National Research Foundation of Korea [220-2010-1-C00017, 2009-0064661] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutral). This recently proposed scheme is shown to work very well for molecules, better than the common practice of restricting the basis set except for cases such as CN, where the HF density is too inaccurate due to spin contamination. (C) 2011 American Institute of Physics. [doi:10.1063/1.3590364]
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