What’s new in ADF 2024.1

New features

  • Simplified procedure for calculating pNMR chemical shieldings of open shell molecules

    • effects of ESR g-tensor and ESR A-tensor can be included, ESR D-tensor not

  • Experimental combination of G0W0 (GW) and embedding (DRF or COSMO)

    • GW with embedding may yield inaccurate results

Removed features

  • Solvation methods SCRF (Self-Consistent Reaction Field) and VSCRF no longer supported

    • see documentation in the ADF 2023 manual on SCRF and VSCRF

  • Old EPR/NMR program ($AMSBIN/epr) is no longer supported

  • Old FCF program ($AMSBIN/oldfcf) is no longer supported

    • The new FCF program ($AMSBIN/fcf) has replaced the old FCF program in AMS 2022

    • see documentation in the AMS 2021 manual on the old FCF program

What’s new in ADF 2023.1

New features

Bug fixes

  • GW: AMS2023.102: bug fix GW. Incorrect Fermi energy was used. Also affects BSE.

  • LFDFT analysis: bug fix expectation values \(<S^2>, <L^2>, <J^2>\)

What’s new in ADF 2022.1

New features

What’s new in ADF 2021.1

New features

New Defaults

What’s new in ADF 2020.1

New features

New Defaults

ADF is an AMS Engine

Starting from AMS2020 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.


In the AMS2020 release ADF is an AMS engine. We recommend you to first read the General section of the AMS Manual

If you use ADF exclusively via the Graphical User Interface (GUI), this change should not create any issues. If, on the other hand, you create input files by hand (or you use ADF via PLAMS), then you should be aware that shell scripts for ADF2019 and previous versions are not compatible with ADF2020 and have to be adjusted to the new setup (see also Automatic tool for conversion of ADF2019 shell scripts).

Some of the changes:

  • environment variables AMSHOME, AMSBIN (instead of ADFHOME, ADFBIN)

  • ams (instead of adf)

  • major restructuring of input and input keys

  • output files in separate directory

  • ams.rkf new binary output file, contains mainly geometry related data

  • adf.rkf binary output file (instead of TAPE21), contains mainly single point related data

  • AMS does not symmetrize coordinates by default, which ADF used to do. See also AMS driver system definition and symmetry section of ADF.

  • QM/MM, QM/QM, Quild with the Hybrid engine

  • $AMSHOME/atomicdata/ADF directory with ADF basis sets (instead of $ADFHOME/atomicdata)

  • scalar relativistic ZORA is the default (instead of non-relativistic)

See also

More details this can be found in the section AMSification of ADF