Table of Contents
- Introduction
- Citation
- Acknowledgments
- 1. Installation
- 2. How do I find all lines with a certain phrase?
- 3. How do I follow the progress of an SCF convergence?
- 4. How do I follow the progress of a geometry optimisation?
- 5. How do I get the IR or Raman spectrum of a molecule?
- 6. How do I extract molecular orbital information?
- 7. How do I get the UV-Vis or circular dichroism spectrum of a molecule?
- 8. How can I create an electron density difference map?
- 9. How do I calculate relative NMR shifts for a molecule?
- 10. What is a Portable Pixel Map file (.ppm)?
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