nbo

Description

The Natural Bond Orbital (NBO) program NBO 7.0 is a discovery tool for chemical insights from complex wavefunctions.

More information

- NBO 7 Manual is $NBO7_PATH/man/nbo7_man.pdf - Homepage: https://nbo7.chem.wisc.edu

Available Versions of nbo

Version	Module	Available on

Version	Module	Available on
7	chem/nbo/7	Otus

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for nbo

If you need support in using this software or example job scripts please click pc2-support@uni-paderborn.de.

First Steps

NBO 7 is usable on our HPC systems for members of Paderborn University. However, due to the licensing conditions, you have to agree to the NBO 7 terms of use before you can access it. You can find the online form at https://upb-pc2.atlassian.net/wiki/spaces/PC2DOK/pages/1902360/Licensed+Software.

For members of Paderborn University, please select NBO7 (Campus License) in the form.
For external users who are not affiliated with Paderborn University, please contact us so that we can discuss possible solutions.

Use NBO 7 Standalone

Please use the following Slurm jobscript as a template to run an NBO calculation with the standalone NBO 7 version.

#!/usr/bin/env bash
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --cpus-per-task=16
#SBATCH --time=00:30:00
#
# modules
#
module reset
module load chem/nbo/7

gennbo.sh test-mol $SLURM_CPUS_PER_TASK

Here are some additional notes:

gennbo.sh is the driver script provided in NBO 7 to run an NBO calculation.
test-mol is the filename of an NBO input without extension.
$SLURM_CPU_PER_TASK is the number of threads for the NBO calculation.
Output of the NBO calculation will be saved in test-mol.nbo.

Use NBO 7 with ORCA

You can also run an NBO calculation with ORCA 6.1.1 using the keyword nbo (case insensitive) in an ORCA input file. Then, submit it as a normal ORCA job, e.g.,

orca_single_node.sh orca_input_file.inp 12:00:00 611

where 12:00:00 is the requested compute walltime for this ORCA job and 611 indicates ORCA 6.1.1. For more details please refer to our documentation for ORCA.