Reference Manual

DIRAC input file

• **DIRAC -- Job specification
  • *OPTIMIZE -- Geometry optimization directives

• **MOLECULE -- Specify molecule and basis set options
  • *BASIS -- Basis set
  • *CENTERS -- Physical properties of the nuclei
  • *UNITS -- Units of lengths used in the xyz file

• **HAMILTONIAN -- Specification of the Hamiltonian
  • *DFT -- DFT directives
  • *AMFI -- AMFI directives
  • *FDE -- FDE directives
  • Sample inputs

• **WAVE FUNCTION -- Get the wave function
  • *SCF -- Hartree-Fock/Kohn-Sham calculation
  • *MP2CAL -- MP2 calculation
  • *RESOLVE -- Resolve open-shell states
  • *MVOCAL -- Modified virtual orbitals
  • *KRMCSCF -- Two- and four-component (large-scale) KR-MCSCF module
  • *LUCITA -- Direct GAS (large-scale) CI module
    • Sample inputs
  • *KRCICALC -- Direct two- and four-component GAS (large-scale) CI module
    • KR-CI properties -- CI property module

• **GRID -- Numerical integration grid

• **ANALYZE -- Analyze the wave function
  • *PRIVEC -- Print vectors
  • *MULPOP -- Mulliken population analysis
  • *PROJECTION -- Projection analysis
  • *DENSITY -- Write the density to a formatted file
  • *RHO1 -- Print density along lines between atomic centers
  • *LOCALIZATION -- Molecular orbital localization
  • Sample inputs

• **VISUAL -- Get various unperturbed and perturbed densities for subsequent visualization

• **PROPERTIES -- Calculation of molecular properties
  • *EXPECTATION VALUE -- Evaluate expectation values
  • *LINEAR RESPONSE -- Linear response
  • *QUADRATIC RESPONSE -- Quadratic response
  • *EXCITATION ENERGIES -- Evaluate excitation energies
  • *NMR -- Controls evaluation of NMR parameters
  • *MOLGRD -- Controls evaluation of the molecular gradient
  • *STEX -- Core excitation spectra in the Static Exchange approximation
  • Sample inputs

• **MOLTRA -- Integral transformation module
  • *PRPTRA -- Property integrals transformation
  • Sample inputs

• RELCCSD -- Coupled cluster module (new input)
• RELCCSD -- Coupled cluster module (old input)
  • Sample inputs

• DIRRCI -- Direct CI module
  • &RASORB -- Specify the type of CI and the active space
  • &CIROOT -- Select the state to converge on
  • &DIRECT -- Convergence control
  • &OPTIM -- Fine tuning of the algorithm
  • &LEADDET -- Analyze the CI wave function
  • Sample inputs

• GOSCIP -- COSCI module
  • &GOSCIP -- Specify the CI space
  • &POPANA -- Analyze the wave function
  • Sample inputs

• RELADC -- Propagator module (Green's functions) for ionizations
  • Sample inputs

• **GENERAL -- General input
  • *PARALLEL -- Parallelization directives
  • Sample inputs

• **INTEGRALS -- Integral directives
  • *READIN -- Reading basis set file
  • *ONEINT -- One-electron integrals
  • *TWOINT -- Two-electron integrals
  • Sample inputs

DIRAC molecule file

• General information
• .MOL files
  • Title and symmetry
  • Atomic coordinates
  • Large component basis set
  • Small component basis set
  • Fitting basis set
  • Effective core potential
• .XYZ files

Special features

• Specification of orbital strings
• Specification of one-electron operators

Restarting calculations

• Restarting DIRAC