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

    • **EXACC — Parallel implementation of coupled cluster methods based on ExaTensor library.

  • **ANALYZE — Analyze the wave function
  • **PROPERTIES — Property module
  • **VISUAL — Visualization module

  • **INTEGRALS — Integral directives

  • **GRID — Numerical integration grid

  • **MOLTRA — Integral transformation module