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

• procedure contains a bug in AMS2024.101 - AMS2024.106, (will be) fixed in AMS2024.107

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

• GW with embedding may yield inaccurate results

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

• 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

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 points calculations

• TASKCC metaGGA improves TASKxc atomization energies

• Calculate entropies of solvation with 3D-RISM

Spectroscopy

• GW-BSE: Bethe Salpeter equation

  • G₀W₀-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: G₀W₀, evGW, qsGW, G3W2

Analysis

• MBPT: qsGW quasi particle 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 quasi particle 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

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

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

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

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

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.

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

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

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)