Keyword reference

  • **DIRAC — Job specification
    • *OPTIMIZE — Geometry optimization directives
  • **GENERAL — General input
  • **MOLECULE — Specification of basis set and other atom-specific information
    • *CHARGE — Define the molecular charge
    • *BASIS — Define default and atom-specific basis sets
    • *CENTERS — Define specific properties for atoms (e.g. ghost centers, point charges)
    • *SYMMETRY — Set symmetry manually (when reading from xyz file)
    • *COORDINATES — Set unit for the input coordinates
  • **HAMILTONIAN — Specify the Hamiltonian
    • *DFT — DFT directives
    • *AMFI — AMFI directives
    • *X2C — X2C directives
    • *FDE — Frozen Density Embedding directives
    • *PCM — Polarizable Continuum Model directives
    • *PCMSOL — PCMSolver module directives
    • *PEQM — Polarizable embedding model directives
  • **WAVE FUNCTION — Method specification
    • *SCF — SCF module (Hartree-Fock/Kohn-Sham)
    • *MP2CAL — second-order Møller-Plesset perturbation theory
    • *RESOLVE — resolve open-shell states
    • GOSCIP — Complete Open-Shell module
    • *COSCI — Complete Open-Shell CI module
    • DIRRCI — Direct Relativistic CI module
    • *LUCITA — Spinfree large-scale CI module
    • *KR CI — Kramers-restricted relativistic large-scale CI module
    • *KRMCSCF — Kramers-restricted relativistic large-scale MCSCF module
    • **RELCCSD — Coupled cluster module
    • **RELADC — Propagator module (ADC) for single and double ionizations
    • POLPRP — Polarization Propagator module (ADC) for excitations
    • *MVOCAL — Modified virtual orbitals
    • *MP2 NO — MP2 natural orbitals module
    • *LAPLCE — Laplace transformation of orbital-energy denominators
  • **ANALYZE — Analyze the wave function
  • **PROPERTIES — Property module
  • **VISUAL — Visualization module

  • **INTEGRALS — Integral directives

  • **GRID — Numerical integration grid

  • **MOLTRA — Integral transformation module