ADF

Software Summary

Mesabi

Default Module:

Other Modules Available:

ams-2020.101

Last Updated On:

Tuesday, August 29, 2023

Mesabi K40

Default Module:

Other Modules Available:

Last Updated On:

Mangi

Default Module:

Other Modules Available:

ams-2020.101

Last Updated On:

Tuesday, August 29, 2023

Mangi v100

Default Module:

Other Modules Available:

Last Updated On:

NICE

Default Module:

Other Versions Available:

Last Updated On:

Tuesday, August 29, 2023

Support Level:

Secondary Support

Software Access Level:

Open Access

Home Page:

Link

Software Categories:

Molecular Modeling and Simulation

Software Description

The molecular ADF program can be applied to gas phase molecules, solvated molecules, and molecules in protein environments. It can treat all elements of the periodic table, and contains state-of-the-art relativistic methods (ZORA and spin-orbit coupling) to treat heavy nuclei.

Software Documentation

Software Documentation Tabs

General Linux

To run this software interactively in a Linux environment run the commands:

module load ams

echo '

Task GeometryOptimization

system
Atoms
 O 0.0 0.0 0.0
 H 0.8 0.0 0.0
 H 0.0 0.8 0.0
End
end

engine adf
Basis
  Type ET/ET-QZ3P
End

XC
  metaHYBRID m06
End
endengine'  > h2o.inp

ams < h2o.inp

A graphical user interface for ADF is available on NICE GPU sessions. Note that non-GPU NICE sessions will not work for this application.

MSI's ADF license also permits users to install the graphical user interface on their own computers. Interested users should contact license@scm.com about adding their machine to the MSI license.