This week's lecture was on energetic aspects (total energies, relative energies), potential energy surfaces and geometry optimizations.
This week's exercises all relate to calculating relative energies or exploring the potential energy surfaces of molecules.
Do the 6 PES Exercises and write 1 Report
Do a combined report on all PES Exercises. For each exercise you should give a short introduction where you tell what you did in the exercise and why, using what methods. Then include plots and tables that shows your computed data. And then answers to questions.
Report should be handed in by the end of the day on September 17th (23:59).
Further reading
Energy minimization, Jan H. Jensen
Eight practical comments regarding geometry optimizations, Jan H. Jensen
ORCA Input Library - Geometry optimizations
Why you need to understand how minimisers work - David Bowler