Difference between revisions of "NBO 2016"
From HPC users
Jump to navigationJump to search
| Line 7: | Line 7: | ||
== Using NBO together with Gaussian 09 == | == Using NBO together with Gaussian 09 == | ||
== Technical | == 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 {{sc}} if these limits are too restrictive for your purposes. | |||
== Documentation == | == Documentation == | ||
Revision as of 06:10, 26 April 2017
Introduction
Installed version
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.
