What's new in ADF 2026.1
************************


New features
============

* Model Hamiltonians

  * GW with embedding FQ(Fμ)

  * wFQ method for plasmonic spectroscopies

  * SM12 analytical gradients

  * frozen core approximation with LibXC XC functionals

    * frozen cores cannot be used with meta-XC functionals

* Spectroscopy

  * ROKS-TDA and ROKS-TDA-SOC: inclusion of spin-flip down excited
    states

  * excited state geometry optimizations for open-shell TD-DFT+TB

  * NMR chemical shieldings with LibXC and/or range-separated XC
    functionals

    * NMR chemical shieldings cannot be calculated with meta-XC
      functionals

* Analysis

  * added bond energy relative to atoms for non-atomic fragments

  * Interacting Quantum Atoms (IQA) with ZORA

  * PartialZORA: analysis of spin-orbit coupling, expert option


Input Changes
-------------

* the so-called dot notation for naming atoms, like H.1 and C.dz, is
  no longer supported in the ATOMS block


Older releases
**************


What's new in ADF 2025.1
========================


New features
------------

* Model Hamiltonians

  * Electronic Configuration

    * FOCDFT: fragment orbital constrained DFT

    * spin-orbit coupled spin-polarized start-up potential

  * Density Functional

    * Libxc updated library (libxc7.0.0)

    * sigma-functional parametrization optimized for Corr/TZ3P basis
      set

    * LAK: general purpose metaGGA

    * DFT-D3 update (s-dftd3 1.2.1) and DFT-D4 update (dftd4 3.7.0)

      * inclusion of actinide parameters (Z = 87 (Fr) - 103 (Lr))

  * QM/FQ gradients and geometry optimizations

* Spectroscopy

  * ROKS-TDA: excited states for open-shell molecules with well-
    defined spin

  * ROKS-TDA-SOC: ROKS-TDA with perturbative inclusion of spin-orbit
    coupling

  * TDDFT-aas: excited states with TDDFT-approximate auxiliary s
    function

  * PolTDDFT with range-separated CAMY-B3LYP

* Many-Body Perturbation Theory

  * a new vertex correction beyond GW

* Transport properties

  * exciton transfer integrals with ROSE or FOCDFT

  * charge transfer integrals with FOCDFT

* Analysis

  * ROSE localized orbitals


Input Changes
-------------

* FDE: new key FDEFRAGMENTS required, also for specifying fragment-
  specific FDE options


Bug fixes
---------

* spin-orbit coupled excitations: molecules with C(2h) symmetry can
  use full symmetry


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 cannot

  * procedure contains a bug in AMS2024.101 - AMS2024.106, fixed in
    later releases

* Experimental combination of G_0W_0 (GW) and embedding (DRF or COSMO)

  * GW with embedding may yield inaccurate results


Removed features
----------------

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

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

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

  * see the documentation in the old ADF 2010 Properties document.

* 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
------------

* Model Hamiltonians

  * r2SCAN-3c: composite DFT method: r2SCAN, mTZ2P, gCP, D4

    * outperforms many hybrid/QZ approaches at a fraction of their
      cost

  * sigma-functional: new beyond-RPA method:

    * outperforms RPA at the same cost.

  * ROKS for high-spin open-shell molecules

    * work-in-progress, only single-point calculations

  * TASKCC metaGGA improves TASKxc atomization energies

  * Calculate entropies of solvation with 3D-RISM

* Spectroscopy

  * GW-BSE: Bethe Salpeter equation

    * G_0W_0-BSE, evGW-BSE, qsGW-BSE

    * spin-orbit coupled

  * CD spectra with spin-orbit coupling

  * excited state geometry optimizations for TD-DFT+TB

  * open-shell excitation energies for TD-DFT+TB, TDA-DFT+TB, sTDA,
    sTDDFT

  * open-shell excitation energies with Hybrid Diagonal Approximation
    (HDA)

  * PolTDDFT with fitted HDA

  * Calculation of vibrational polarizabilities under the harmonic
    approximation

* Many-Body Perturbation Theory

  * spin-orbit coupling with GW: G_0W_0, evGW, qsGW, G3W2

* Analysis

  * MBPT: qsGW quasiparticle orbitals in terms of SFOs

  * NOCV

    * T/V analysis of energy contributions

    * NOCVs in terms of SFOs

    * Mulliken population of the relaxation density in terms of
      primitive STOs

  * simplified calculation of site energies with PRINT SFOSiteEnergies

  * PolTDDFT

    * analysis in terms of single orbital transitions

    * fragment projection analysis using regions

  * QTAIM

    * source function for all BCPs and RCPs

  * IQA

    * extended to open-shell systems

* Visualization with AMS-GUI

  * MBPT: GW quasiparticle orbitals and energies

  * SFO site energies

  * PolTDDFT: TCM, ICM-OS, ICM-RS

* Performance

  * reduced disk usage for some files containing matrices (TAPE15,
    adf.rkf a.k.a. TAPE21), which also improves performance for some
    file systems (NFS, GPFS)

* New AMS driver features can be used in combination with ADF

  * what's new in the AMS driver


Bug fixes
---------

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

* LFDFT analysis: bug fix expectation values of <S^2>, <L^2>, <J^2>


What's new in ADF 2022.1
========================


New features
------------

* Model Hamiltonians

  * QM/FQ Quantum Mechanics/Fluctuating Charges

    * extended to fluctuating dipoles (QM/FQFμ)

    * can be combined with Frozen Density Embedding (FDE)

  * 3D-RISM revised implementation and additional functionality

  * IQA Interacting Quantum Atoms

    * intra-atomic terms

    * parallelization

  * MP2 and double hybrid in combination with spin-orbit coupling

    * in case of spin-orbit coupling approximate SS and OS
      contributions

* Many-Body Perturbation Theory

  * quasiparticle self-consistent GW: qsGW

  * second-order self-energy GW: G3W2

  * improvements in stability of the MBPT results especially for
    larger basis sets

* New AMS driver features can be used in combination with ADF

  * what's new in the AMS driver

  * improved FCF module for the calculation of vibronic progressions
    and bandshapes


What's new in ADF 2021.1
========================


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 calculate the transition dipole moment


What's new in ADF 2020.1
========================


New features
------------

* Many-Body Perturbation Theory

  * GW approximation: G_0W_0

  * 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: no additional symmetries can be used for electronic states

* Speed

  * double parallelization (see AMS driver) possible for numerical
    calculation of IR frequencies


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)


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.

Important:

  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 can be found in the section AMSification of ADF
