NBO
If you require access to this software, please talk to your PI/supervisor in the first instance about purchasing a license.
The license previously available on the CSF is no longer available to new users.
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
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 nbo/7.0.8-i8 # Or nbo/7.0.8 module load nbo/6.0.19-i8 # Or nbo/6.0.19
For 4-bit integers, use:
module load nbo/6.0.19-i4 module load nbo/7.0-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 gaussian/g16c01_em64t_detectcpu module load nbo/7.0.8