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
- QM/FQ Quantum Mechanics/Fluctuating Charges
- 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
- FCF module for the calculation of vibronic progressions and bandshapes improved
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
- 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
What’s new in ADF 2020.1¶
New features¶
- Many-Body Perturbation Theory
- GW approximation: G0W0
- RPA
- 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 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 this can be found in the section AMSification of ADF