adf

ADF is an accurate, parallelized, powerful computational chemistry program to understand and predict chemical structure and reactivity with density functional theory (DFT). Heavy elements and transition metals are accurately modeled with ADF's reliable relativistic ZORA approach and all-electron basis sets for the whole periodic table (H-Uuo). A vast range of spectroscopic properties and comprehensive analysis tools yield invaluable insight in chemical structure and reactivity. DFT calculations are easily prepared and analyzed with our GUI. (Summary from the program web page.)

The official web page: http://www.scm.com/ADF/

Licensed to:

• ADF - for any computer in ncbr.muni.cz domain
• ADF - classroom license for the WOLF cluster
• NCBR/CEITEC MU users must be in the compchem or ncbr unix group

Notes:

The package supports sequential as well as parallel execution (see manual for details). Starting scripts were update so they should automatically select the number of CPUs according to psubmit command. This automatic selection can be override by-noption.

Example script

#!/usr/bin/env infinity-env

module add adf

adf < input

Job submission as a single CPU job

$ psubmit normal test_me          # adf execution on 1 CPU

Job submission as a parallel job

$ psubmit normal test_me 8        # adf execution on 8 CPUs