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README.md

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Orca usage notes

  1. Input/Output Control
    1.1 Basic input
    1.2 Read geometry from a file
    1.3 Store final geometry in a file
    1.4 Change basename
  2. Memory and Cores
  3. Methods
  4. Single Point Energy
  5. Geometry Optimization
  6. Vibrational Frequencies
  7. Special Cases
  8. Techniques
  9. Check Convergence
  10. Transition State Search
  11. Molecular Dynamics
  12. Excited State Dynamics
  13. Case Study: UV-Vis Azobenzene
  14. Troubleshooting
    14.1 STEOM-DLPNO-CCSD

Notes

  1. Some keywords related to memory and CPU are tuned according to the usage in my group.

References

  1. https://www.orcasoftware.de/tutorials_orca/index.html
  2. Orca Manual, Version 5.0.4
  3. https://brehm-research.de/orcamd.php