adf

Molecular Modeling and Simulation

Software Description

1

Info

Module Name

adf

Last Updated On

08/29/2023

Support Level

Secondary Support

Software Access Level

Open Access

Home Page

http://www.scm.com

Documentation

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 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.

Agate Modules

Default

Other Modules

ams-2020.101

Mangi Modules

Default

Other Modules

ams-2020.101

Mesabi Modules

Default

Other Modules

ams-2020.101