Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 34, Issue 16, Pages 1429-1437Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.23266
Keywords
natural bond orbital; wavefunction analysis; chemical bonding interactions
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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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