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I am not sure if this question is suitable for Chemistry SE, but I think fairly objective answers can be given, and not just I will benefit from them


I have almost completed the first year of a MSc program in theoretical (and computational) chemistry, and have gone from knowing absolutely nothing about computational chemistry, to having heard of some of the stuff I need to master. I just took the step of installing GAMESS on my personal computer, and I intend to start doing test calculations on my own.

While courses provide theoretical foundations, my experiences are that actual computations are quite limited. I took the initiative to engage in a student research project which started February this year, and during this time I have gained a lot of practical experience with calculations (exploring the PES, finding and optimizing transition state structures, calculating MEP's, looking at molecular orbitals). And to me this kind of experience is extremely valuable.

So I would like to practice with well-studied systems/reactions/whatever. In short, I want a diverse set of systems, some of which may require "manual labour" (e.g. CASSCF). With well-known systems I can find experimental and theoretical values to compare with, and likely also discussions about how certain methods perform for each system. These systems should be small enough so that they can be comfortably run on a Macbook Pro (2,9 GHz Intel Core i7, 8GB RAM, SSD) without taking too long.

So question basically is this: What is a good set of educational systems/reactions, suitable for an interested student in computational chemistry?

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