# adf

## Summary

+ **Module Name:** adf
+ **Support Level:** Secondary Support
+ **Software Access Level:** Open Access
+ **Home Page:** [http://www.scm.com](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](https://ondemand.msi.umn.edu) 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.