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

  • *XAMFI — X-AMFI 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

  • *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

  • *NQCC — NQCC directives

• **VISUAL — Visualization module

• **INTEGRALS — Integral directives

• **GRID — Numerical integration grid

• **MOLTRA — Integral transformation module

Notes:

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