Natural Bond Orbital (NBO) Computational Chemistry Project

The Natural Bond Orbital (NBO) computer program, developed at UW-Madison, is used internationally in chemistry teaching and research. The NBO Program is used for analyzing the results of high-level "first principles" quantum chemistry calculations (now ubiquitous in chemical, biological, and pharmaceutical research) and expressing them in the familiar language of chemical bonding principles. NBOs thereby provide the interface between research-level computations and the valency concepts of the chemistry classroom.

Outcomes

The NBO project generates direct income (in the $15-20,000 annual range) from sales and licensing of the NBO program. It also provides free departmental or campuswide licensing (valued in the $20,000 range) for leading software packages such as Gaussian, Jaguar and ADF. The project also supports widespread adoption of NBO-based textbook and program technology in classrooms and computational laboratories both in-state and out-of-state. As an example, a recent (2009) $500,000 NSF-supported grant to the UW-Madison Chemistry Department Computer Center will focus on providing NBO-related computational utilities to regional UW and non-UW campuses. This builds on a special UW System OPID-sponsored workshop on "Enhancing Teaching and Learning Chemistry with Natural Bond Orbitals" that was held at UW-Washington County in April 2006 to promote NBO-based curricular development at other UW campuses statewide.

Focus Areas

  • Education

Counties

  • Brown
  • Washington
  • Wood

Website

http://www.chem.wisc.edu/~nbo5

Partners

  • Gaussian Inc., Schrodinger Inc., SCM, HongCam Software, NET Engineering

Leader

Frank Weinhold, Emeritus Professor

Department or Other Unit

Chemistry

School or College

College of Letters & Science

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Project last updated on 8/26/2009