Feature List¶

Model Hamiltonians¶

• XC energy functionals and potentials

  • LDA, GGA, meta-GGA, model potentials

  • (meta-)hybrid, range-separated, double-hybrids

  • dispersion corrected, r2SCAN-3c

• Many-Body Perturbation Theory

  • MP2, RPA

  • GW approximation: G₀W₀, evGW, qsGW, G3W2

• Relativistic effects

  • scalar relativity, spin-orbit coupling

  • ZORA, X2C

• Solvents and other environments

  • COSMO, SM12, DIM/QM, QM/FQ, SCRF, FDE, 3D-RISM

  • Quild, QM/MM, QM/QM (see the Hybrid engine)

• Homogeneous electric field and point charges (see AMS driver)

Structure and Reactivity¶

• Geometry Optimizations (see AMS driver)

• Linear transit, PES scan, Transition state search, Nudged Elastic Band (NEB) (see AMS driver)

• Intrinsic Reaction Coordinate (IRC) (see AMS driver)

• Excited state optimizations with TDDFT gradients (see also AMS driver)

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

Spectroscopic properties¶

• Vibrational Spectroscopy (see AMS driver)

  • IR frequencies and intensities (see AMS driver)

  • Mobile Block Hessian (MBH), Vibrational Circular Dichroism (VCD) (see AMS driver)

  • Raman intensities (see AMS driver)

  • Resonance Raman frequency-dependent polarizabilities or excited state gradients (see AMS driver)

  • vibrational Raman optical activity (VROA) (see AMS driver)

  • Franck-Condon Factors (see AMS driver)

• Excitation energies: UV/Vis spectra, X-ray absorption, CD, MCD

  • UV/Vis spectra, oscillator strengths, open shell excitations, spin-orbit coupled excitations, GW-BSE

  • core excitations, Quadrupole oscillator strengths, XES

  • TD-DFT+TB, sTDA, sTDDFT

  • vibrationally resolved electronic spectra (see AMS driver)

  • excited state optimizations (see also AMS driver)

  • CD spectra, MCD

  • LFDFT

• (Hyper-)Polarizabilities, dispersion coefficients, ORD, magnetizabilities, Verdet constants

  • frequency-dependent (hyper)polarizabilities, lifetime effects

  • PolTDDFT

  • 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), Conceptual DFT

  • NB0 6.0

  • (partial) DOS

• Molecular symmetry, Schönfliess symbols and symmetry labels

Accuracy and Efficiency¶

• Slater-type basis sets

  • Z = 1 to 120, all electron, frozen-core, non-relativistic and relativistic

  • SZ, DZ, DZP, TZP, TZ2P, QZ4P, even-tempered, diffuse

• Integration scheme

• Parallelization (see AMS driver)

• Linear scaling / distance cut-offs

• Density fit and frozen core approximation

• SCF convergence: simple damping, DIIS, EDIIS, ADIIS, LISTi, ARH