:orphan: Keyword reference ================= * :doc:`**DIRAC ` --- Job specification - :doc:`*OPTIMIZE ` --- Geometry optimization directives * :doc:`**GENERAL ` --- General input - :doc:`*PARALLEL ` --- Parallel run directives * :doc:`**MOLECULE` --- Specification of basis set and other atom-specific information - :doc:`*CHARGE ` --- Define the molecular charge - :doc:`*BASIS ` --- Define default and atom-specific basis sets - :doc:`*CENTERS ` --- Define specific properties for atoms (e.g. ghost centers, point charges) - :doc:`*SYMMETRY ` --- Set symmetry manually (when reading from xyz file) - :doc:`*COORDINATES ` --- Set unit for the input coordinates * :doc:`**HAMILTONIAN ` --- Specify the Hamiltonian - :doc:`*DFT ` --- DFT directives - :doc:`*AMFI ` --- AMFI directives - :doc:`*X2C ` --- X2C directives - :doc:`*FDE ` --- Frozen Density Embedding directives - :doc:`*PCM ` --- Polarizable Continuum Model directives - :doc:`*PCMSOL ` --- PCMSolver module directives - :doc:`*PEQM ` --- Polarizable embedding model directives * :doc:`**WAVE FUNCTION ` --- Method specification - :doc:`SCF ` --- SCF module (Hartree-Fock/Kohn-Sham) - :doc:`MP2CAL ` --- second-order Møller-Plesset perturbation theory - :doc:`RESOLVE ` --- resolve open-shell states - :doc:`GOSCIP ` --- Complete Open-Shell module - :doc:`COSCI ` --- Complete Open-Shell CI module - :doc:`DIRRCI ` --- Direct Relativistic CI module - :doc:`LUCITA ` --- Spinfree large-scale CI module - :doc:`KR CI ` --- Kramers-restricted relativistic large-scale CI module - :doc:`KRMCSCF ` --- Kramers-restricted relativistic large-scale MCSCF module - :doc:`RELCCSD ` --- Coupled cluster module - :doc:`RELADC ` --- Propagator module (ADC) for single and double ionizations - :doc:`POLPRP ` --- Polarization Propagator module (ADC) for excitations - :doc:`MVOCAL ` --- Modified virtual orbitals - :doc:`MP2 NO ` --- MP2 natural orbitals module * :doc:`**ANALYZE ` --- Analyze the wave function - :doc:`MULPOP ` --- Mulliken population analysis - :doc:`PRIVEC ` --- Print coefficients - :doc:`PROJECTION ` --- Projection analysis - :doc:`LOCALIZATION ` --- Localization - :doc:`DENSITY ` --- Density - :doc:`RHO1 ` --- Rho1 * :doc:`**PROPERTIES ` --- Property module - :doc:`EXPECTATION VALUES ` --- Expectation values - :doc:`EXCITATION ENERGIES ` --- Excitation energies - :doc:`LINEAR RESPONSE ` --- Linear response - :doc:`QUADRATIC RESPONSE ` --- Quadratic response - :doc:`MOLGRD ` --- Molecular gradient - :doc:`NMR ` --- NMR directives - :doc:`STEX ` --- Static exchange (STEX) directives * :doc:`**VISUAL ` --- Visualization module * :doc:`**INTEGRALS ` --- Integral directives * :doc:`**GRID ` --- Numerical integration grid * :doc:`**MOLTRA ` --- Integral transformation module * :doc:`One-electron operators ` * :doc:`Orbital strings `