NBOPro v.6 for Windows©

What is NBOPro?

NBOPro is an integrated suite of four utility programs that facilitate NBO-based analysis of complex electronic wavefunctions and provide support from beginning to end of your computational chemistry project.

NBOModel is the integrated molecular design editor module to create 3D molecular models and prepare input files for subsequent calculations with an electronic structure system (ESS) of your choice.

NBOModel lets you create full 3-dimensional models for normal-valent (Lewis-like) molecular or supramolecular species merely by typing line-structure formulas! Alternatively, you can import model input from many file types -- including Gaussian input or log files, NBO archive (.47) files, and other standard cartesian or internal coordinate data formats -- or choose from an extensive library of pre-formed coordinating ligands and other chemical and biochemical species.

NBORun is the workhorse GenNBO6 analyzer module that performs NBO6-level analysis, as requested by the user or, in background, by other program modules. [If a host ESS program is accessible on your system, NBORun can also be used to initiate and control the calculation (as well as analysis) of the wavefunction.]

NBORun provides the convenience of a full-featured GenNBO6-level program on your PC, allowing you to analyze archive (.47) wavefunction files from a chosen ESS calculation without the usual complications of I/O editing and management. You can easily explore alternative NBO analysis options without re-calculating a wavefunction or leaving the NBOPro environment.

NBOView is the integrated orbital viewer module, an enhanced version of the original NBOView program that provides state-of-the-art visualizations of individual orbitals and their donor-acceptor interactions.

NBOView provides visualization modes to display orbital interaction diagrams in a variety of 1D (profile), 2D (contour), and 3D (surface) graphical forms. The NBOView program module uses a highly sophisticated optical ray-tracing model to achieve photograph-like imagery for a wide variety of localized (NAO, NHO, NBO, NLMO, or pre-orthogonal counterparts) and delocalized (CMO) orbital types. Compared to the original NBOView v.1 program, the integrated NBOView module provides additional image storage and handles higher angular symmetries and larger basis sets, consistent with NBOView v.2 and the NBO program itself. The NBOView module also works seamlessly to provide orbital imagery to other NBOPro program options, sparing the user the details of background I/O file management.

NBOSearch is the integrated NBO6-level data miner module for interactively searching NBO6-level analysis output. With the convenient menu-driven NBOSearch interface, you can find specific NBO descriptor values of interest, scan output for extremal entries, and prepare graphical displays of orbitals, resonance structures, or composite visualizations of various NBO-based wavefunction descriptors, all without seeing an actual NBO output file!

NBOSearch receives your query and, if necessary, performs a new analysis (with help from NBORun) or prepares requested orbital and molecule imagery (with help from NBOView and NBOModel) to retrieve the requested information "on the fly." NBOSearch also makes it simple to do side-by-side comparisons of NBO descriptors from different jobs, prepare journal-quality graphical displays summarizing data combed from different areas of printed output, and perform other routine tasks of data aggregation, comparison, and condensation. <>

In short, NBOPro now makes it possible to conduct your entire computational project in a single programming environment, bypassing the many distracting details of I/O file management between distinct programs. NBOPro keeps the focus on "getting to the chemistry" throughout the multiple steps of a computational chemistry investigation.

[NBOPro includes full GenNBO6 and NBOView 2.0 functionality and is distributed in i32 binary executable form for PC-Windows platforms. NBOPro can also run under Wine, Virtualbox, or other suitable emulation software for linux/mac/unix platforms. Full documentation is included.]

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