"It is nice to know that the computer understands the problem, but I would
like to understand it too."
- Eugene Wigner|
NBO Intro Slideshow
What Are NBOs?
What's New in NBO 7?
The Natural Bond Orbital (NBO) program NBO 7.0
is a discovery tool for chemical insights from
complex wavefunctions. NBO 7.0 is the current
version of the broad suite
of 'natural' algorithms for optimally expressing numerical solutions of
Schrödinger's wave equation in the chemically intuitive
language of Lewis-like bonding patterns and associated resonance-type
Through their close association with elementary Lewis structure
diagrams, NBOs provide a direct link to familiar valency
and bonding concepts. Unlike the delocalized MOs
(whose sprawling forms vary bewilderingly even between closely
or unitarily-equivalent LMOs (whose occupancy degeneracies
persist for any preferred
"localizing" criterion), the NBOs have unique occupancies
and spatial forms that are highly conserved
and transferable from one molecular environment
NBOs are local eigen-properties of the input wavefunction,
the intrinsic realizations of orbital-type bonding concepts
as originally envisioned by Pauling, Mulliken,
and Coulson. Unlike methods based on derivatives
of charge density (a quasi-classical concept), NBO analysis exhibits
the unifying beauty of quantum phase-matching and
in all chemical phenomena.
NBO provides mutually consistent and comprehensive
analysis tools, ensuring harmonious chemical
interpretations from one property to another. The program is
uniformly implemented in leading electronic
structure packages, providing an authoritative framework for
state-of-the-art professional discourse. Widespread acceptance
of the NBO paradigm is reflected in the burgeoning number
of published applications (currently, ca. 2000 per year).
[Check here for latest
bugfix and update announcements]
November 4, 2019:
The online NBOrXiv (.47 file repository)
for RUN applications in NBOPro7@Jmol
has been restored (after the security-mandated
URL change that broke communications in August).
Thanks to Zhi Yuan Foo for assistance, and
apologies to users who were affected by
temporary NBOrXiv inaccessibility.
September 9, 2019:
New release NBO 7.0.7 (now available for
download by all licensed NBO7 users)
corrects a problem
in the initial G16 Rev. C.01 implementation of NEDA
(PC-windows G16W/NBO7 only)
and introduces the new NRTLONG keyword, which initiates
a more thorough NRT search for 3c/4e long-bonding
structures (all OS options).
July 24, 2019:
NEDA for Gaussian (G16 Rev. C.01 or later):
G16 Rev. C.01 includes improved interactive
functionality with NBO 7.0.5, including a new full-featured
implementation of Natural Energy Decomposition Analysis
is now available for download by all licensed NBO7
July 14-19, 2019: Bremen, Germany
"Tools for Chemical Bonding" Workshop,
sponsored by the European Crystallographic Association
and hosted by Prof. Simon Grabowsky of
the University of Bremen,
will feature NBO developers Clark Landis and Eric Glendening
in a presentation of "Discovering Chemistry
with NBO7" on Monday, July 15.
June 7, 2019:
NBO7: New Vistas in Localized and Delocalized Chemical Bonding:
Journal article (DOI: 10.1002/JCC.25873)
describing new and improved features of NBO 7.0
is now available on the
Journal of Computational Chemistry
January 2, 2019:
New release NBO 7.0.2
that cures the PC-Windows issue of 11/19/2018 is
now available for download by all licensed NBO7
and NBOPro@Jmol users.
December 18, 2018:
Early Download Problem for NBOPro@Jmol:
In the initial download package for NBOPro@Jmol,
the .zip file failed to include the "unix2dos"
utility that is needed for RUN, VIEW, and SEARCH
modules. All NBOPro@Jmol license holders should obtain
a fresh download package with the download code
provided at time of purchase. Our apologies!
December 5, 2018:
Early Download Problems: In early NBO7 purchases,
the email sent to license holders contained the wrong
link (the legacy NBO6 download link). The correct link
address for NBO7 downloads should end in "nbo7.cgi"
(not "nbo6.cgi"). Our apologies!
November 20, 2018:
If you purchased NBO 6.0 in the last few
weeks before NBO 7.0 release
(specifically, in the period
October 15-November 15, 2018), you are eligible for
a 50% refund on the purchase price for immediate
upgrade to current NBO 7.0 (offer expires
December 15, 2018). Contact Cara Jenkins
(email@example.com) with your NBO7 license information
to request the refund.
November 19, 2018:
Temporarily, NBO 7.0 for PC-Windows is being released
only in 32-bit binaries without functioning MEMORY
keyword for dynamic memory allocation. (The default
scratch memory is still 1Gb, equivalent to that of
the intended 64-bit implementation.)
Watch here for notification when the full-featured 64-bit
NBO 7.0 binary for PC-Windows
(equivalent to linux and MacOSX binaries) replaces the
temporary 32-bit version in the website distribution link,
at which time licensed purchasers of NBO 7.0 (PC-Windows)
can download the 64-bit program at their convenience.
November 15, 2018: NBO7 ANNOUNCEMENT DAY
NBO 7.0 is announced!
Following years of program development
and cooperation with affiliated ESS providers,
leading members of the NBO Team
(Eric Glendening, Clark Landis, Frank Weinhold) unveiled
website and announced public
availability of the
program, as well as enhanced
Claisen rearrangement illustrated with Resonance NBOs (RNBOs),
the newest addition to the NBO-based orbital family