New features¶

• Model Hamiltonians
  • QM/FQ Quantum Mechanics/Fluctuating Charges
  • r2SCAN-D4 XC functional
• Many-Body Perturbation Theory
  • eigenvalue-only self-consistent GW: evGW
  • Basis sets for use in MBPT
    • Corr/TZ3P
    • Corr/QZ6P
• Spectroscopy
  • LFDFT ESR (EPR) g-tensor doublets
  • LFDFT MCD
  • POLTDDFT: reduced fit sets for most elements for DZ, DZP, TZP basis sets
  • unrelaxed dipole moment excited states
  • transition dipole moment between excited states
• New AMS driver features can be used in combination with ADF. See the page What’s new in the AMS driver for more details.

New Defaults¶

• Perturbative inclusion of spin-orbit coupling for excitation energies
  • singlet ground state is included by default, keyword GSCORR now subkey of SOPERT
  • improved way to calculated transition dipole moment

ADF is an AMS Engine¶

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.

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

Bug ADF2006 - ADF2020¶

A bug in the analytic Hessian for spin-polarized PBE calculations was introduced in ADF2006. In AMS2020.103 this bug was fixed. For ADF2019.3 the bug is fixed in ADF2019.307. Workaround for older versions is to use numerical frequencies. The bug only affects analytical frequency calculations ran without LibXC, for spin polarized (unrestricted) calculations with GGAs using PBE (PBE, OPBE, RPBE, revPBE, and S12g).

New Defaults¶

• Scalar relativistic ZORA (instead of non-relativistic)
• AMS does not symmetrize coordinates by default, which ADF used to do. See also AMS driver system definition and symmetry section of ADF.
• $AMSHOME/atomicdata/ADF directory with ADF basis sets (instead of $ADFHOME/atomicdata)

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 (see AMS driver)
  • without calculating the full Hessian, characterize a PES point
• Symmetry (see AMS driver)
  • 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 (see AMS driver) possible for numerical calculation of IR frequencies
• New AMS driver features can be used in combination with ADF.