One cannot understand ... the universality of the laws of nature,
the relationship of things, without an understanding of
mathematics. There is no other way to do it."
- Richard Feynman |
The NBO 6.0 website and associated
order link
and download site have been removed from service (March 2020).
Still older legacy code (such as the 1980s-vintage "NBO 3.1"
included in current Gaussian distributions) is not supported by
the NBO development team and is not considered to be of publishable
reliability except for routine organic applications in modest basis
sets. Users encountering difficulties with legacy NBO code should
contact the help desk of the host ESS that provides such code.
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NBO Product Offerings
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NBO 7.0
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NBO 7.0
Natural Bond Orbital Analysis program
As delivered, the basic NBO binary executable file is
a slave program that can communicate cooperatively with any
NBO7-compatible front-end host program in one of two possible modes:
(i) With the "gen" front-end (included in the standard download package,
or provided by ESS host programs that include NBO7),
one can launch the "gen + nbo" binary pair (GenNBO) to perform
stand-alone (non-interactive) options with any valid NBO archive
file (jobname.47) as input;
(ii) With any NBO7-interactive ESS as host front-end
(currently, Gaussian, GAMESS, ORCA, or Q-Chem),
one can similarly launch the "ESS + NBO" binary pair (ESSNBO)
to perform interactive options supported by the host, or any
non-interactive option as described in (i).
[NBO 7.0 is available as a 64-bit
binary executable (.exe)
program for linux/mac/unix or Windows 10
platforms, or in source
fortran code for compilation/linking on other platforms.]
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NBOPro
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NBOPro7@Jmol
NBOPro7
plugin for the Jmol 3D viewer
The multi-modular electronic capabilities of
former NBOPro have now been "plugged in" to
the powerful graphical capabiliies of the
Jmol
3D chemical structure viewer:
NBOPro7@Jmol is composed
of four interacting program modules:
(1) Model: A full-fledged molecular design editor
and quantum-chemical file-conversion utility, complementing
capabiities of the Jmol host program;
(2) Run:Full-fledged GenNBO 7.0 capability
to perform NBO7-level analyses of any available wavefunction archive (.47) file;
(3) View: Full-fledged NBOView 2.0
ray-tracing capability,
now enhanced with coordinated Jmol graphics to provide
a new standard of graphical beauty, accuracy, and convenience for
all NBO-related visualizations (still or video);
(4) Search: Interactive "data miner" module
that directly answers a broad range of questions about NBO analysis
results of interest (including visual images, descriptor compilations,
search for extremal values, etc.), even if the user
has no familiarity with NBO analysis files that are generated and searched
(in background) to provide the answers.
NBOPro7@Jmol is the ultimate tool for "file-free" pedagogical
and research-level NBO applications.
[NBOPro7@Jmol is available as a 64-bit
binary executable (.exe)
program for Windows 10
platforms. The distribution package includes all necessary
host Jmol.jar and slave GenNBO 7.0 and raytracer viewing
components for immediate "load and go" applications with any
available wavefunction archive (jobname.47) file, including the
large number of .47 files
available on the NBOrXiv website.]
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Firefly NBO password
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Required password to activate NBO options in the Firefly
(PC-GAMESS) program.
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NBO Home
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