期刊
JOURNAL OF CHEMICAL PHYSICS
卷 118, 期 17, 页码 7783-7796出版社
AMER INST PHYSICS
DOI: 10.1063/1.1560134
关键词
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A new accurate scheme for converting the Kohn-Sham eigenenergies into electron binding energies is formulated. The accuracy of the scheme is illustrated in applications to ten atoms and three molecules. (C) 2003 American Institute of Physics.
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