AMH report

What are you expected to write in the report? How do you structure it? What are the calculations needed? How do you report them?

The answer to the latter two questions is in your hands. By now you should know how results are to be obtained, interpreted and presented. Also, the AMH paper already gives you many clues about what's needed and how it should be presented.

What what exactly should be in the report?

In practical 4 on AMH I have listed many of the important results from the paper. I have also listed questions in yellow boxes that you need to try to answer. Here is some additional guidance:

• We have two systems in hand: the molecular and ionic phases of AMH.
• Our goal is to come up with a set of electronic structure methods with which these systems can be correctly (within reason, that is) modelled.
• What are the considerations? Computational cost and accuracy are the main considerations.
• Which methods would you reccommed to someone wanting to model these systems and why?
• Would methods like MP2 and CCSD(T) be appropriate? If yes, why? If not, why not?
• What about DFT?
• If yes, which functional? Why?
• Would you need any of the corrections to DFT that we talked about in the last lecture?
• In all cases, you will need to support your assertions with numerical data and theoretical reasoning.
• You will include plots of interaction energy calculations using the dimers extracted from the two phases of AMH. Always analyse your results!
• Theoretical results we have proved/stated in class should be used to support your results. For example, if you use a dispersion correction or a hybrid or LC functional, state clearly why these are needed and how these are motivated theoretically.

• And by all means use results stated in the paper. Some of these are already provided for you on the AMH laboratory page.

• Your conclusions should be very clear: these are the methods you need to use on these systems and here are the reasons why.

Report structure

This I don't need to tell you. Model it on the paper. It should have an

• Introduction to the problem
• A description of what it is you are setting out to do.
• A summary of the AMH system (include figures from the paper)
• The theoretical and numerical details of your calculations
• Your results
• Analysis of your results
• Conclusions
• References (remember that any papers, programs you use need a proper citation).