New features

• ricc2:
  • PTED-COSMO and PTED-PE for excitation energies with CC2
• ccsdf12:
  • CC3 singlet excitation energies (for a closed-shell Hartree-Fock reference)

• Density Functional Embedding Theory (DFET)
  • Partitioning of the system into active and environment subsystems
  • Account for environmental effects via DFT-based embedding potential
  • Frozen Density Embedding (FDE) or Projection-based Embeddig (PbE)
  • Freeze and Thaw method available
  • Molecular DFT embedded in periodic DFT
  • Periodic-in-Periodic embedding
  • Wave function methods (MP2, CCSD(T), …) embedded in DFT
  • Excitation energies using Wave Function Theory (e.g. CC2) embedded in DFT
  • Extension to Real-Time Time Dependent Density Functional Theory
    (RT-TDDFT) embedded in DFT
• Basis set gradients with respect to contraction coefficients in DFT
• Mössbauer contact densities and effective contact densities with relativistic effects and HF/DFT/RPA/MP2/CC2 arXiv 2407.21727
• Scalar-relativistic and non-relativistic EPR hyperfine couplings in post-HF and post-KS approaches DOI: 10.1021/acs.jpca.4c03794)
• Modified SNSO parameters of the Li group (UW): universal and row-dependent Dirac-Coulomb/Dirac-Coulomb-Breit approaches DOI: 10.1021/acs.jctc.3c00479
• Low-scaling DLU-X2C approach, modified DLU(NB), for all relativistic implementations (Energies, Gradients, NMR, EPR, etc.)
• Introduced the Gaussian charge model for COSMO for vdW cavities with Lebedev grids, leading to fully consistent geometry gradients and Hessians DOI: 10.1021/acs.jctc.4c00052
• GOSTSHYP for high pressure simulations, fully consistent analytical gradients and excited states with HF/DFT
• Berry curvature and Berry charges for calculations in finite magnetic fields with HF/DFT
• Berry curvature induced by relativistic effects (X2C) with HF
• Single-Hessian thawed Gaussian approximation for simulating anharmonic vibronic spectra DOI:10.1021/acs.jctc.2c00030
• Non-linear response from the Bethe-Salpeter equation for two-photon absorption and hyperpolarizabilities. (escf)
• Complex response ($damped_response) for non linear-response within TD-DFT and BSE. (escf)
• Calculation of linear (electric and magnetic parts) and non-linear (electric parts) T-matrices for optical excitations for cutting edge multiscale light-matter simulations. (escf)
• Calculation of linear (electric and magnetic parts) T-matrices and polarizabilities for vibrational excitations. (aoforce, NumForce)
• New class of highly advanced density functional approximations based on general Fermion interactions: CHYF. Best in class performance for TD-DFT, NMR and other properties paired with excellent numerical stability. (all modules)
• Multicomponent DFT (keyword $mcdft) allowing to treat another fermion (e.g. protons, muons, positrons …) Type of Fermion is arbitrary, relativistic corrections available for any Fermion. (ridft)
• Multicomponent RPA and GW framework; i.e. you can calculate the correlation and binding energies of another fermion to an electronic system. (escf)
• Initial multicomponent time-dependent DFT implementation to calculate light-matter interactions of other fermions in an electronic system. (escf)
• Spin-orbit coupling matrix elements (SOCMEs) for TD-DFT and BSE between ground and excited states, as well as between excited states. (proper)