期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 25, 期 8, 页码 1030-1036出版社
WILEY
DOI: 10.1002/jcc.20030
关键词
basis sets; Slater-type orbitals; STO; even-tempered
Even-tempered Slater-type orbital basis sets were developed in 1973, based on total atomic energy optimization. Here, we revisit ET STOs and propose new sets based on past experience and recent computational studies. From preliminary atomic and molecular tests, these sets are shown to be very well balanced and to perform, at lower cost, almost as well as a very large (close to complete) basis set. (C) 2004 Wiley Periodicals, Inc.
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