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

For documentation corresponding to a loaded version, see $OSC_NBO_HOME/man/.  Below is an example batch script that uses the i8 executables of NBO 6.0.  This script specifies the Bourne shell (sh); for C type shells convert the export command to setenv syntax.  The i4 executables are also installed and may be required by some quantum chemistry packages, e.g., ORCA as of Oct 2019. You can find example inputs at 

#!/bin/bash
# Example NBO 6.0 batch script.
#SBATCH --job-name nbo-ch3nh2
#SBATCH --mail-type=ALL,END
#SBATCH --time=0:10:00
#SBATCH --nodes=1 --ntasks-per-node=1
#SBATCH --account <account>

qstat -f $SLURM_JOB_ID
export
module load nbo/6.0
module list
cd $SLURM_SUBMIT_DIR
pbsdcp --preserve ch3nh2.47 $TMPDIR
cd $TMPDIR
export NBOEXE=$OSC_NBO_HOME/bin/nbo6.i8.exe
gennbo.i8.exe ch3nh2.47
ls -l
pbsdcp --preserve --gather --recursive '*' $SLURM_SUBMIT_DIR

Further Reading

Supercomputer: 
Service: