9. Utilities and Visualization¶
Utilities and Visualization
- 9.1. Orbital and Density Plots
- 9.2. Utility Programs
- 9.2.1. orca_mapspc
- 9.2.1.1. Optical/X-ray Absorption Spectra
- 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
- 9.2.8. 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
- 9.2.1. orca_mapspc
- 9.3. orca_2json
- 9.3.1. Export ORCA data
- 9.3.2. Configuration file
- 9.3.3. Available information
- 9.3.3.1. Property File
- 9.3.3.2. Basic Information
- 9.3.3.3. Densities
- 9.3.3.4. Electron Integrals
- 9.3.3.5. TDDFT amplitude data (CIS/RPA)
- 9.3.3.6. JSON Format
- 9.3.3.7. MO Coefficients
- 9.3.4. Import JSON data into ORCA
- 9.3.4.1. Basic Information
- 9.3.4.2. Definition of the real solid harmonic Gaussian orbitals
- 9.3.4.2.1. Angular momentum \(s\) (\(l = 0\))
- 9.3.4.2.2. Angular momentum \(p\) (\(l = 1\))
- 9.3.4.2.3. Angular momentum \(d\) (\(l = 2\))
- 9.3.4.2.4. Angular momentum \(f\) (\(l = 3\))
- 9.3.4.2.5. Angular momentum \(g\) (\(l = 4\))
- 9.3.4.2.6. Angular momentum \(h\) (\(l = 5\))
- 9.3.4.2.7. Angular momentum \(i\) (\(l = 6\))
- 9.3.4.2.8. Angular momentum \(k\) (\(l = 7\))
- 9.3.4.2.9. Angular momentum \(l\) (\(l = 8\))
- 9.3.4.2.10. Angular momentum \(m\) (\(l = 9\))
- 9.3.4.2.11. Angular momentum \(n\) (\(l = 10\))
- 9.4. Property File