Checklist for writing the report for the quantum chemistry assignment

The report should contain:

• A title
• Your name + student number
• Date
• Abstract
• Introduction
• Sections: Methods/Results/Discussion
• Conclusion
• References

Content of the report

• Program used (e.g., NWChem) + version
• For a reaction: describe the reaction, give energies and geometries of characteristic points:
  • Reactants
  • Product
  • Pre-reactive complex
  • The well
  • Transition state/saddle point
• For a comparison of isomers: describe the isomers (including the solid state compounds), give energies and geometries and properties of the isomers
• Describe the method, basis set, convergence
• Give point group symmetries that were used (if used)
• Think about the number of significant digits that you provide
• Describe coordinates that were used: which were optimized, which were frozen/what were the constraints?
• Reaction: Include a figure with the energy along the reaction path
• Isomers & Reaction: Include figure(s) of characteristic geometries.

Pay attention to details

• Report must be in pdf
• Define all abbreviations the first time they are used
• Pages must be numbered
• Equations must be numbered
• Use a spelling checker
• All tables and figures must have captions and be numbered in the order that they appear in the text.
• Tables and figures should be at the top of pages if possible (except for the first page), if more space is needed put them at the bottom of the page.
• Tables have no frames/boxes/vertical lines. Use:
  • Double line at the top
  • Single line under header
  • Double line at the bottom
• Always specify units. Use the proper symbols or, when units are written in full use lower case (e.g., newton, hartree, angstrom).
• Use a convenient zero of energy. Ab initio programs use the infinite separation of all nuclei and electrons as zero. When describing a reaction path, this is not a convenient choice.

Optional

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