adf
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.
Info
Module Name
adf
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
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.
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