NBO/7.0...

Overview

Currently (October 2020) this is the latest version of NBO program. It was compiled on Gadi from source distribution using Intel compilers, version 2020.2.254, and Intel MKL libraries of the same version. We encourage users to use this version of NBO program over NBO/6.0. It is more functional and built in native Gadi environment. The program can be used as a stand-alone program, or can be called from Gaussian, to which NBO/6.0 has the binary executable interface, or GAMESS 2020-6-R1.

Citation

NBO 7.0. E. D. Glendening, J, K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, P. Karafiloglou, C. R. Landis, and F. Weinhold, Theoretical Chemistry Institute, University of Wisconsin, Madison (2018).

How to use

Manual

The NBO/7.0 manual can be downloaded from Gadi /apps/nbo/7.0/man/nbo7_man.pdf, or from the Developers Site, see link.

Stand-alone program

Let us consider you have prepared an input file "somename.47" to run the NBO/7.0 analysis using it as a stand-alone program. Note: the input file for NBO must bear extension ".47" but be fed to the program script without extension, see examples:

For bash:

# Load module, always specify version number.
$ module load nbo/7.0
 
$ INPUT=somename.47
$ gennbo.sh ${INPUT%.*}

For tcsh:

# Load module, always specify version number.
$ module load nbo/7.0
 
$ set INPUT = somename.47
$ gennbo $INPUT:r

Upon completion, output file should be produced with extension ".nbo", i.e., "somename.nbo" in our case above.

Using NBO/7.0 in Gaussian job

The appropriate modulefiles of both programs must be loaded before starting the job.

# Load modules, always specify version number.
$ module load gaussian/g16c01
$ module load nbo/7.0

After that, a Gaussian job runs as usual. The NBO options are invoked via the G09/G16 Population keyword. Please refer to Gaussian and NBO manuals for all input syntax and details of Gaussian-NBO execution. Note that only gaussian/g16c01 has support of new NBO/7.0 features. While older Gaussian versions can run with nbo/7.0 as well, they can't utilize new NBO/7.0 features. Basically, if run with older version of Gaussian, NBO/7.0 emulate NBO/6.0. Also some NBO/7.0 utilities may break when used inside older Gaussian version. For this reason, we strongly advise users to use the latest Gaussian version for the NBO/7.0 analysis.

For more details on using Gaussian on Gadi, see our Gaussian software page.

Using NBO/7.0 in GAMESS job

On Gadi, GAMESS-NBO7 calculations are possible using the 2020-06-R1 version of GAMESS. The GAMESS-NBO7 job does not require to to load the NBO modulefile, as the GAMESS installation in /apps has an executable binary, which was linked to the NBO7 library.

Example of a PBS script to run GAMESS-NBO7 calculation on Gadi:

#!/bin/bash
 
#PBS -P a99
#PBS -l walltime=30:00
#PBS -l ncpus=4
#PBS -l mem=4gb
#PBS -l jobfs=1gb
#PBS -l wd
 
# Load module, always specify version number.
module load gamess/2020-06-R1
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
rungms input.inp $PBS_NCPUS nbo7 >& output.log

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