NBOPro7 Announcement

Announcing...

NBOPro7@Jmol ^©

What is NBOPro7@Jmol?

NBOPro7@Jmol is an integrated suite of four modules (MODEL, RUN, VIEW, SEARCH) that facilitate NBO7-level analysis of complex electronic wavefunctions and provide support from beginning to end of your computational chemistry project, all reformulated as a "plugin" for the powerful Jmol 3D chemical viewer with customized point-and-click interactive dashboard.

The MODEL module is an integrated molecular design editor and file-conversion utility to create 3D molecular models and prepare input files for subsequent calculations with an electronic structure system (ESS) of your choice.

MODEL 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 and sources -- including Gaussian input or log files, NBO archive (.47) files, and other standard cartesian or internal coordinate data formats from local or on-line archives -- or choose from an extensive library of pre-formed coordinating ligands and other chemical and biochemical species.

The RUN module harnesses the workhorse GenNBO analysis program that performs NBO7-level analyses, as requested by the user or, in background, by other program modules.

The RUN module provides the convenience of a full-featured GenNBO implementation, allowing you to analyze wavefunction archive files (jobname.47) obtained from a chosen ESS calculation, or from the extensive on-line NBOrXiv collection of pre-calculated .47 files, 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 "file-free" NBOPro environment.

The VIEW module is the integrated orbital viewer and raytracer module, an enhanced version of the original NBOView program that complements the powerful Jmol viewing options to provide state-of-the-art visualization of individual orbitals or complex multi-orbital donor-acceptor interactions in still or video formats.

The VIEW module provides visualization modes to display orbital interaction diagrams in a variety of 1D (profile), 2D (contour), and 3D (surface) graphical forms. The 3D raytracing of the underlying NBOView program uses a highly sophisticated optical model to achieve photograph-like imagery for a wide variety of localized (NAO, NHO, NBO, NLMO, or pre-orthogonal counterparts) and delocalized (MO, NO) orbital types. Compared to earlier NBOView versions, the VIEW module provides additional image storage and handles higher angular symmetries and larger basis sets, consistent with the NBO7 program itself. The VIEW module also works seamlessly in background to provide orbital imagery to other NBOPro program options, sparing the user the details of background I/O file management.

The SEARCH module is the integrated data-mining utility for interactively searching NBO7-level analysis output. With the convenient menu-driven SEARCH 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 concern for details of keyword input or NBO file output!

In the SEARCH module, the dashboard prompts for your query and, if necessary, performs a new analysis (with help from RUN) or prepares requested orbital and molecule imagery (with help from VIEW) to retrieve the requested information "on the fly." SEARCH also simplifies the task of preparing side-by-side comparisons of NBO descriptors from different jobs and performing other routine tasks of data aggregation, comparison, and condensation.

In short, NBOPro7@Jmol now makes it possible to conduct the wavefunction analysis aspects of your 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," making it the ideal tool for pedagogical or research-level NBO investigations.

[NBOPro7@Jmol includes full NBO7-level GenNBO and NBOView functionality, together with the underlying Jmol plugin-dashboard program, and is distributed in 64-bit binary executable forms for PC-Windows. On-line HELP buttons guide the user through every step of NBOPro7@Jmol program usage, supplementing the examples and technical details provided in the original keyboard-oriented NBOPro Manual. Additional details of the Jmol plugin dashboard are available in the publicly available source code deposited at https://github.com/fzy1995/Jmol-SwingJS/tree/Jmol-NBOPro.]

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