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NBO 6.0 : Natural bond orbital analysis program
Author(s) -
Glendening Eric D.,
Landis Clark R.,
Weinhold Frank
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23266
Subject(s) - natural bond orbital , computer science , sketch , interactivity , range (aeronautics) , orbital hybridisation , chemistry , computational chemistry , valence bond theory , algorithm , molecular orbital , density functional theory , engineering , molecule , world wide web , organic chemistry , aerospace engineering
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. © 2013 Wiley Periodicals, Inc.