Feature List¶

Model Hamiltonians¶

• XC energy functionals and potentials
  • LDA, GGA, meta-GGA, model potentials
  • (meta-)hybrid, range-separated
  • dispersion corrected
• Relativistic effects (ZORA and spin-orbit coupling)
• Solvents and other environments
  • COSMO, SM12, QM/MM , pdb2adf, DIM/QM, SCRF, FDE, 3D-RISM, QUILD
• Homogeneous electric field and point charges

Structure and Reactivity¶

• Geometry Optimizations
• Linear Transit, Transition States, CI-NEB, TSRC
• Intrinsic Reaction Coordinate
• Excited state optimizations with TDDFT gradients

Optimizations can be done in Cartesian, internal, and delocalized coordinates. Various restraints and constraints ( 1, 2) can be imposed. Hessians are available analytically for most GGAs, and numerically otherwise. Preoptimization is possible with DFTB.

Spectroscopic properties¶

• Vibrational Spectroscopy
  • IR frequencies and intensities
  • Mobile Block Hessian (MBH), Vibrational Circular Dichroism (VCD)
  • Raman intensities
  • Resonance Raman from frequency-dependent polarizabilities or excited state gradients
  • vibrational Raman optical activity (VROA)
  • Franck-Condon Factors
• Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD
  • UV/Vis spectra, oscillator strengths, open shell excitations, spin-orbit coupled excitations
  • core excitations, Quadrupole oscillator strengths, XES
  • TD-DFT+TB, sTDA, sTDDFT
  • vibrationally resolved electronic spectra
  • excited state optimizations
  • CD spectra, MCD
• (Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities, Verdet constants
  • frequency-dependent (hyper)polarizabilities, lifetime effects
  • van der Waals dispersion coefficients
  • optical rotatory dispersion (ORD)
  • magnetizability
  • Verdet constants, Faraday terms
• NMR
  • chemical shifts
  • spin-spin couplings
• ESR (EPR)
  • g-tensors (g-factor)
  • A-tensor (hyperfine interaction)
  • zero-field splitting (ZFS, D-tensor)
• Nuclear quadrupole interaction (EFG), ESR Q-tensor
• Mössbauer, NRVS

Charge transport properties¶

• charge transfer integrals
• Non-self-consistent Green’s function calculation

Analysis¶

• Fragments
• Bond energy decomposition, ETS-NOCV
• Advanced charge density and MO analysis
  • Mulliken, Multipole-derived charges
  • Hirshfeld charges, Voronoi deformation density, CM5 charges, FOD
  • bond orders: Mayer, Nalewajski-Mrozek
  • Bader (QT-AIM)
  • NB0 6.0
  • (partial) DOS
• Molecular symmetry, Schönfliess symbols and symmetry labels

Accuracy and Efficiency¶

• Slater-type basis sets
  • Z = 1 to 118, all electron, frozen-core, non-relativistic and relativistic
  • SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse
• Integration scheme
• Parallelization
• Linear scaling / distance cut-offs
• Density fit and frozen core approximation
• SCF convergence: simple damping, DIIS, EDIIS, ADIIS, LISTi, ARH