期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 34, 期 16, 页码 1429-1437出版社
WILEY-BLACKWELL
DOI: 10.1002/jcc.23266
关键词
natural bond orbital; wavefunction analysis; chemical bonding interactions
We describe principal features of the newly released version, NBO 6.0, of the natural bond orbital analysis program, that provides novel link-free interactivity with host electronic structure systems, improved search algorithms and labeling conventions for a broader range of chemical species, and new analysis options that significantly extend the range of chemical applications. We sketch the motivation and implementation of program changes and describe newer analysis options with illustrative applications. (c) 2013 Wiley Periodicals, Inc.
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