NBO6 and Gaussian '09

As of 2015/10/09, a license for NBO6 was purchased for the Vlachos group. The NBO6 program can be used in a standalone (post-processing) mode, or inline with a Gaussian '09 job. The inline method uses Gaussian l612 to execute an external program – in this case, gaunbo6 – that will operate on data contained in several state files (a formatted checkpoint file, etc.)

Setup NBO6 in your environment using VALET:

$ vpkg_require nbo/6.0-gcc

The programs nbo6 and gennbo will be on your path. In standalone form, the NBO programs are linked against the ACML (AMD Core Math Library) for BLAS/LAPACK support and can function in threaded mode. For lengthy NBO jobs, making use of multiple threads within the linear algebraic manipulations could make a difference in the walltime required. An example job script for running the standalone NBO can be found on Squidward at /opt/Templates/nbo.qs.

NBO6 requires Gaussian '09 revision D01 or newer for inline mode. This version of Gaussian was installed on Squidward on 2015/10/08 in order to satisfy this dependency.

In order to function properly with Gaussian, NBO6 must be built without using any external BLAS/LAPACK libraries. Thus, an alternate version, nbo/6.0-pgi-g09, was built to match with the Gaussian '09 revision D01 specifications.

A new pe-type was added to the gqueue configuration on Squidward: g09d01. This is now the default pe-type chosen when users submit jobs using gqueue.

The code underlying this pe-type will check your Gaussian input file for NBO directives; if found, it will load both Gaussian and NBO6 into the job's environment.

So running a Gaussian job that includes NBO6 analysis is as simple as submitting it with gqueue.

The job script for a Gaussian calculation that includes NBO6 analysis must load both Gaussian '09 revision D01 and the appropriate NBO6 package into the environment:

# Load Gaussian and NBO6:
source /etc/profile.d/valet.sh
vpkg_require gaussian/g09.d01 nbo/6.0-pgi-g09

From there, execute g09 on your input file and Gaussian will handle the rest:

# Run the Gaussian + NBO6 computation:
g09 my_molecule.com