Mod:Hunt Research Group/NBO5.9

How to run NBO analysis at the HPC, using NBO_v5.9 rather than NBO_v3.1

If you have recently run an NBO analysis within the 'standard' version of g09 on cx1 then you have inadvertently used NBO version_3.1 This is not incorrect, but due to several changes between g03 and g09 the convergence of the NBO results using version_3.1 may not be accurate.

To improve the accuracy and 'convergence' of your NBO results it is recommended that you use the revised of NBO, version_5.9.

In order to do this;

1. Open your pbs submission script.

2. In the pbs script replace "module load gaussian/g09" or "module load gaussian" with "module load gaussian/g09-b01-nbo".

3. Submit your job.

NB. Do not change your .com or .inp files.