What’s new in ADF 2024.1¶
New features¶
Simplified procedure for calculating pNMR chemical shieldings of open shell molecules
effects of ESR gtensor and ESR Atensor can be included, ESR Dtensor not
Experimental combination of G_{0}W_{0} (GW) and embedding (DRF or COSMO)
GW with embedding may yield inaccurate results
Removed features¶
Solvation methods SCRF (SelfConsistent Reaction Field) and VSCRF no longer supported
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
r2SCAN3c: composite DFT method: r2SCAN, mTZ2P, gCP, D4
outperforms many hybrid/QZ approaches at a fraction of their cost
sigmafunctional: New beyondRPA method:
outperforms RPA at the same cost.
ROKS for high spin open shell molecules
workinprogress, only single points calculations
TASKCC metaGGA improves TASKxc atomization energies
Calculate entropies of solvation with 3DRISM
Spectroscopy
GWBSE: Bethe Salpeter equation
G_{0}W_{0}BSE, evGWBSE, qsGWBSE
spinorbit coupled
open shell excitation energies for TDDFT+TB, TDADFT+TB, sTDA, sTDDFT
open shell excitation energies with Hybrid Diagonal Approximation (HDA)
Calculation of vibrational polarizabilities under the harmonic approximation

spinorbit coupling with GW: G_{0}W_{0}, evGW, qsGW, G3W2
Analysis

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

analysis in terms of single orbital transitions
fragment projection analysis using regions

source function for all BCPs and RCPs

extended to openshell systems
Visualization with AMSGUI
MBPT: GW quasi particle orbitals and energies
SFO site energies
PolTDDFT: TCM, ICMOS, ICMRS
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
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¶
Model Hamiltonians
QM/FQ Quantum Mechanics/Fluctuating Charges
extended to fluctuating dipoles (QM/FQFμ)
can be combined with Frozen Density Embedding (FDE)
3DRISM revised implementation and additional functionality

intraatomic terms
parallelization
MP2 and double hybrid in combination with spinorbit coupling
in case of spinorbit coupling approximate SS and OS contributions

improvements in stability of the MBPT results especially for larger basis sets
New AMS driver features can be used in combination with ADF
FCF module for the calculation of vibronic progressions and bandshapes improved
What’s new in ADF 2021.1¶
New features¶
Model Hamiltonians
r2SCAND4 XC functional

Basis sets for use in MBPT
Corr/TZ3P
Corr/QZ6P
Spectroscopy
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 spinorbit coupling for excitation energies
singlet ground state is included by default, keyword GSCORR now subkey of SOPERT
improved way to calculated transition dipole moment
What’s new in ADF 2020.1¶
New features¶

GW approximation: G_{0}W_{0}
Spectroscopy
STO basis sets
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 Defaults¶
Scalar relativistic ZORA (instead of nonrelativistic)
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 socalled 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.
$AMSHOME/atomicdata/ADF directory with ADF basis sets (instead of $ADFHOME/atomicdata)
scalar relativistic ZORA is the default (instead of nonrelativistic)
See also
More details this can be found in the section AMSification of ADF