9. Utilities and Visualization

Utilities and Visualization

• 9.1. Orbital and Density Plots
  • 9.1.1. Contour Plots
  • 9.1.2. Surface Plots
    • 9.1.2.1. General Points
    • 9.1.2.2. Interface to gOpenMol
    • 9.1.2.3. Interface to Molekel
• 9.2. Utility Programs
  • 9.2.1. orca_mapspc
    • 9.2.1.1. Optical/X-ray Absorption Spectra
      • 9.2.1.1.1. Dipole Approximation
      • 9.2.1.1.2. Beyond Dipole Approximation
    • 9.2.1.2. Optical/X-ray Circularly Polarized Spectra
    • 9.2.1.3. Spin-Orbit Coupling (SOC) Variants
    • 9.2.1.4. X-ray Emission Spectroscopy (XES)
    • 9.2.1.5. X-ray Absorption Spectroscopy (XAS)
    • 9.2.1.6. Resonant Inelastic X-ray Scattering (RIXS)
    • 9.2.1.7. Transient Spectroscopy
    • 9.2.1.8. Vibrational Spectroscopy
    • 9.2.1.9. General Notes
    • 9.2.1.10. Example Usage
  • 9.2.2. orca_chelpg
  • 9.2.3. orca_pltvib
  • 9.2.4. orca_vib
  • 9.2.5. orca_loc
  • 9.2.6. orca_blockf
  • 9.2.7. orca_plot
    • 9.2.7.1. Perform Orbital Plots
    • 9.2.7.2. List of Density Plots
    • 9.2.7.3. Perform Algebraic Operations
    • 9.2.7.4. Plot Natural Transition Orbitals (NTOs) and Natural Difference Orbitals (NDOs)
    • 9.2.7.5. Perform Electrostatic Potential Plots
    • 9.2.7.6. Additional TIPS regarding Density Plots
  • 9.2.8. orca_2mkl: Old Molekel as well as Molden inputs
  • 9.2.9. orca_2aim
  • 9.2.10. orca_vpot
  • 9.2.11. orca_euler
  • 9.2.12. orca_exportbasis
  • 9.2.13. orca_eca
  • 9.2.14. orca_pnmr
  • 9.2.15. orca_lft
  • 9.2.16. orca_crystalprep
• 9.3. orca_2json
  • 9.3.1. Invocation and configuration
    • 9.3.1.1. Manual export of ORCA data and other options
    • 9.3.1.2. Automatic export from ORCA job
    • 9.3.1.3. Exporting the Property File to JSON
    • 9.3.1.4. Importing JSON data into ORCA
    • 9.3.1.5. Configuration file
      • 9.3.1.5.1. JSON Format
  • 9.3.2. Available information
    • 9.3.2.1. Basic Information
    • 9.3.2.2. Densities
      • 9.3.2.2.1. 2RDM
      • 9.3.2.2.2. Syntax
    • 9.3.2.3. Electron Integrals
      • 9.3.2.3.1. 1-electron integrals
      • 9.3.2.3.2. 1-electron property integrals
      • 9.3.2.3.3. 1-electron relativistic integrals
      • 9.3.2.3.4. 1-electron relativistic property integrals
      • 9.3.2.3.5. Origin setting
      • 9.3.2.3.6. Fock matrix contributions
      • 9.3.2.3.7. 2-electron integrals
        • 9.3.2.3.7.1. 2-electron integrals in AO basis
        • 9.3.2.3.7.2. 2-electron integrals in MO basis
        • 9.3.2.3.7.3. RI 2-electron integrals
        • 9.3.2.3.7.4. Full Integral Transformation
        • 9.3.2.3.7.5. More 2-electron integrals
        • 9.3.2.3.7.6. Orbital Windows, AuxBasisType and Threshold
    • 9.3.2.4. TDDFT amplitude data (CIS/RPA)
    • 9.3.2.5. STEOM amplitude data
    • 9.3.2.6. MO Coefficients
  • 9.3.3. Definition of the real solid harmonic orbitals
    • 9.3.3.1. Angular momentum \(s\) (\(l = 0\))
    • 9.3.3.2. Angular momentum \(p\) (\(l = 1\))
    • 9.3.3.3. Angular momentum \(d\) (\(l = 2\))
    • 9.3.3.4. Angular momentum \(f\) (\(l = 3\))
    • 9.3.3.5. Angular momentum \(g\) (\(l = 4\))
    • 9.3.3.6. Angular momentum \(h\) (\(l = 5\))
    • 9.3.3.7. Angular momentum \(i\) (\(l = 6\))
    • 9.3.3.8. Angular momentum \(k\) (\(l = 7\))
    • 9.3.3.9. Angular momentum \(l\) (\(l = 8\))
    • 9.3.3.10. Angular momentum \(m\) (\(l = 9\))
    • 9.3.3.11. Angular momentum \(n\) (\(l = 10\))
• 9.4. Property File
  • 9.4.1. TXT Format
    • 9.4.1.1. Bracket Information
  • 9.4.2. JSON Format
  • 9.4.3. List of Available Properties