NBO

Overview

The NBO (Natural Bond Orbital) program performs the analysis of a many electron molecular wavefunction in terms of localized electron pair bonding units. It can interface with Gaussian.

Restrictions on use

Access to NBO must be approved by Prof. Nik Kaltsoyannis. Please CC Prof. Kaltsoyannis on any request to access this software.

Please note:

• that you must comply with all United States and United Kingdom export control laws and regulations controlling the export of the software, including, without limitation, all Export Administration Regulations of the United States Department of Commerce. Among other things, these laws and regulations prohibit, or require a license for, the export of certain types of software to specified countries.
• the software should be “used solely for peaceful civilian purposes and not for any purpose related to nuclear or missile technology, chemical or biological weaponry, or maritime nuclear propulsion purposes”.

Set up procedure

To access the software you must first load one of the following module files. For 8-bit integers, use:

module load apps/binapps/nbo/6.0.19-i8             # Or apps/binapps/nbo/6.0.19
module load apps/binapps/nbo/7.0-i8                # Or apps/binapps/nbo/7.0
module load apps/binapps/nbo/7.0.8-i8              # Or apps/binapps/nbo/7.0.8

For 4-bit integers, use:

module load apps/binapps/nbo/6.0.19-i4
module load apps/binapps/nbo/7.0-i4
module load apps/binapps/nbo/7.0.8-i4

Most users will probably want to use 8-bit integers.

Running the software

Each module defines two environment variables NBOEXE and GENEXE which point to the relevant nbo executable and the gennbo executable respectively:

$NBOEXE  #This will run the relevant nbo.exe
$GENEXE  #This will run the relevant gennbo.exe

Interface with Gaussian 16

The NBO program can also be used with Gaussian 16. In order to use this you must be a member of both the
nbo and Gaussian16 groups. You must then load both the Gaussian 16 and one of the NBO module files:

module load apps/binapps/gaussian/g16c01_em64t_detectcpu
module load apps/binapps/nbo/7.0.8

Interface with Gaussian 09

The NBO program can also be used with Gaussian 09. In order to use this you must be a member of both the
nbo and Gaussian groups. You must then load both the Gaussian 09 and one of the NBO module files. You must also set
the environment variable GAUNBO:

module load apps/binapps/gaussian/g09d01_em64t
module load apps/binapps/nbo/6.0.19
export GAUNBO="g09nbo"