NBO

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

Availability and Restrictions

Versions

The NBO package is available on Owens. The versions currently available at OSC are:

Version Owens
6.0 X*
* Current default version

You can use  module spider nbo  to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access for Academic Users 

NBO is available to non-commercial users; simply contact OSC Help to request the appropriate form for access. 

Publisher/Vendor/Repository and License Type

University of Wisconsin System on behalf of the Theoretical Chemistry Institute, Non-Commercial

Usage

Usage on Owens

To set up your environment for NBO load one of its modulefiles:

​​module load nbo/6.0

Here is an example batch script that uses NBO 6.0 via the batch system:

# Example NBO 6.0 batch script.
#PBS -N nbo-ch3nh2
#PBS -j oe
#PBS -m ae
#PBS -l walltime=0:10:00
#PBS -l nodes=1:ppn=1
#PBS -S /bin/sh
qstat -f $PBS_JOBID
export
module load nbo/6.0
module list
cd $PBS_O_WORKDIR
pbsdcp -p ch3nh2.47 $TMPDIR
cd $TMPDIR
export NBOEXE=$OSC_NBO_HOME/bin/nbo6.i8.exe
gennbo.i8.exe ch3nh2.47
ls -l
pbsdcp -p '*' $PBS_O_WORKDIR

Further Reading

Supercomputer: 
Service: