adf

Summary

  • Module Name: adf

  • Support Level: Secondary Support

  • Software Access Level: Open Access

  • Home Page: http://www.scm.com

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.

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 OnDemand GPU sessions. Note that non-GPU Desktop Session via OnDemands 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.