Report

Report#

Below you can find some guidelines regarding the report for the application part.

Important

We only accept reports if your results were previously checked by a lab advisor for correctness. Therefore, please collect your data in a spreadsheet. This way you will only have to correct content-related errors and not repeat any calculations after handing in the report.

General#

The report should be an exercise in scientific writing, especially in the context of theoretical chemistry. This includes

  • full english sentences

  • correct use of scientific language

  • citing methods, programs and other scientific work

Layout#

For every exercise, describe what calculations you performed.

  • type of calculation

  • program and its version

  • method (e.g., HF, DFT, density functional, …)

  • basis set

  • other (e.g., dispersion correction)

Present the results in an appropiate manner.

  • plots (or tables if this exercise only contains a couple of data points)

  • use relative values if you compare different methods (e.g., with respect to the dissociation limit)

  • common units (kcal/mol for relative energies, Hartree for absolute energies)

  • significant digits

Describe and explain your results.

  • should be the largest section

  • compare results obtained with different methods or basis sets

  • explain why a method yields a certain result based on the underlying theory (e.g., why does RHF fail to describe H2 dissociation, but CASSCF works?)

  • answer the questions posed in the exercises

What is not needed#

We do not require you to write a section about the underlying theory of the methods you used. That is, you do not need to explain HF, DFT and so on.

You do not need to include your raw data. The raw data should have been checked before writing the reports!

Contents