NBO 2016

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Introduction

Installed version

NBO is currently installed in version 6.0.

Using NBO on the HPC Cluster

Using NBO together with Gaussian 09

Technical details

By default, the NBO6 distribution is configured to handle up to the following numbers of atoms, basis functions, shells, and exponents:

                   maximum number of atoms =  500
         maximum number of basis functions = 5000
   maximum number of basis function shells = 2000
maximum number of basis function exponents = 5000

NBO6 is also configured to use up to 100 MWords of dynamically allocated memory (~760MB).

Please contact Scientific Computing if these limits are too restrictive for your purposes.

Documentation

The full manual for NBO 6.0 can be found here (PDF-Viewer required).