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Overview

Current installed version

The current installed version is ADF 2020.102

What's new

The most important change in AMS2020 is that ADF is only accessible via the AMS driver program. The standalone program ‘adf’ does not exist anymore. The job of the AMS driver is to handle all changes in the geometry, e.g. during a geometry optimization, using so-called engines like ADF for the calculation of energies and forces.

New Defaults

New features

  • Many-Body Perturbation Theory
    • GW approximation: G0W0
    • RPA
  • Spectroscopy
    • VCD for open shell molecules
    • Hybrid diagonal approximated (HDA) excitation energies
    • Hybrid functionals with POLTDDFT
  • STO basis sets
    • STO basis sets for Uue (Z=119) and Ubn (Z=120) added
  • PES point character
    • without calculating the full Hessian, characterize a PES point
  • Symmetry 
    • ADF does not symmetrize coordinates anymore
    • AMS can symmetrize coordinates, but that is not the default
    • more symmetries possible with irreducible representations whose characters are complex, like C(3), S(4)
    • labels for vibrational normal modes for these symmetries
    • remark: not more symmetries can be used for electronic states
  • Speed
    • double parallelization possible for numerical calculation of IR frequencies

How to use

To use this version of ADF load the paths using modules.

 $ module load adf/adf2020.102

ADF input is now prepared by the AMS driver GUI invoked through the command amsjobs from an X-window session.

ADF jobs run under the PBS batch system using a job script similar to the following file jobscript:

#!/bin/bash
 
#PBS -P your_project_code
#PBS -l walltime=10:00:00
#PBS -l ncpus=12
#PBS -l mem=48GB
#PBS -l jobfs=100GB
#PBS -l software=adf
#PBS -l wd
 
# Must include `#PBS -l storage=scratch/ab12+gdata/yz98` if the job
# needs access to `/scratch/ab12/` and `/g/data/yz98/`
 
# Load module, always specify version number.
module load adf/adf2020.102
 
ams -n $PBS_NCPUS < run.inp > run.log 2>&1

For an example of adf jobs see $AMSHOME/examples/adf.

To submit the job to PBS just run the following command 

$ qsub jobscript
It should be possible to submit jobs to PBS through the amsjobs GUI - instructions on how to configure this to come.


Authors: Mohsin Ali, Rika Kobayashi
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