Difference between revisions of "NBO 2016"
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== Introduction == | == Introduction == | ||
The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions. NBO 6.0 is the current version of the broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions. | |||
== Installed version == | == Installed version == | ||
Revision as of 06:16, 26 April 2017
Introduction
The Natural Bond Orbital (NBO) program NBO 6.0 is a discovery tool for chemical insights from complex wavefunctions. NBO 6.0 is the current version of the broad suite of 'natural' algorithms for optimally expressing numerical solutions of Schrödinger's wave equation in the chemically intuitive language of Lewis-like bonding patterns and associated resonance-type 'donor-acceptor' interactions.
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).
