NBO 2016
From HPC users
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).
