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