NBOPro@Jmol "Plugin" for the Jmol 3D Viewer
The multi-modular electronic capabilities of
NBOPro have now been "plugged in" to
the powerful graphical capabiliies of the
Jmol
3D chemical structure viewer:
NBOPro@Jmol is composed
of four interacting program modules:
(1) Model: A full-fledged molecular design editor
and quantum-chemical file-conversion utility, complementing and extending
the capabiities of the Jmol host program;
(2) Run:The powerful GenNBO 7.0 program
to perform NBO7-level analyses of any available wavefunction
archive (.47) file for a wide variety of user-selectable keyword options;
(3) View: Full-fledged NBOView 2.0
raytracing capabilities,
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 inquiries
(including visual images, descriptor compilations,
search for extremal values, etc.)
concerning NBO analysis
results of interest. As necessary for more advanced inquiries,
NBO re-analysis is automatically performed and the results
searched (in background) to provide the responsive answers,
even if the user has no familiarity with the underlying files
and operations.
NBOPro@Jmol is the ultimate tool for "file-free" pedagogical
and research-level NBO applications.
[NBOPro@Jmol is available as a 64-bit
binary executable (.exe)
program for PC-Windows
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
"jobname.47" wavefunction archive file, including the
large number available on the web-based NBOrXiv.]