期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 6, 页码 3005-3014出版社
AMER INST PHYSICS
DOI: 10.1063/1.1589004
关键词
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When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of basis set dependency is neglected. Here, we assess several basis sets and functionals. In addition, the dependency of the semiempirical fits to a given basis set for a generalized gradient approximation and a hybrid functional is investigated. The resulting functionals are then tested for other basis sets, evaluating their errors and transferability. (C) 2003 American Institute of Physics.
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