nbo6

The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions.

Introduction

NBO 6.0 is the current version of the broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.

Using NBO 6.0 on RCC Resources

To use NBO 6.0 on HPC:

export PATH=/panfs/storage.local/opt/nbo/nbo6/bin:$PATH
module purge
module load gaussian09
g09