Keyword reference

• **DIRAC — Job specification

  • *OPTIMIZE — Geometry optimization directives

• **GENERAL — General input

  • *PARALLEL — Parallel run directives

• **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

• **ANALYZE — Analyze the wave function

  • MULPOP — Mulliken population analysis
  • PRIVEC — Print coefficients
  • PROJECTION — Projection analysis
  • LOCALIZATION — Localization
  • DENSITY — Density
  • RHO1 — Rho1

• **PROPERTIES — Property module

  • EXPECTATION VALUES — Expectation values
  • EXCITATION ENERGIES — Excitation energies
  • LINEAR RESPONSE — Linear response
  • QUADRATIC RESPONSE — Quadratic response
  • MOLGRD — Molecular gradient
  • NMR — NMR directives
  • STEX — Static exchange (STEX) directives

• **VISUAL — Visualization module

• **INTEGRALS — Integral directives

• **GRID — Numerical integration grid

• **MOLTRA — Integral transformation module

Notes:

One-electron operators | Orbital strings | Symmetry-handling at the correlated level