Minnesota Supercomputing Institute
ams-2020.101
Thursday, March 31, 2022
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.
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
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.