Hello
Is there any book that is in a style of a cookbook? I mean some kind of resource that is focused on cases and their solutions. The resources that I found are overloaded with theory and I would like to see something that starts from practical calculations to get some starting experience and leave the theory for those willing to know more.
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Not sure what you mean. The thing is that it’s very easy to run garbage calculations and get garbage out; that’s why books tend to try to explain the theory so you can actually understand what you’re doing.
The book that comes to mind is “Exploring Chemistry with Electronic Structure Methods” by James B. Foresman and Aeleen Frisch. Obviously, it’s focused on Gaussian, but the same principles also apply to other quantum chemistry codes like Psi4.
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To the best of my knowledge, there is no such thing. That said, I’d recommend Frank Jensen’s Introduction to Computational Chemistry. It is focused on practice rather than pure theory, but this makes it a little bit outdated (the definition of best practice changes over time!). I’d also strongly recommend large benchmark/review papers on your quantities of interest, to find out which methods work well for what purpose. For example, if you are after reaction energies and barriers (and interaction energies) of molecules at DFT level, read the A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions - Physical Chemistry Chemical Physics (RSC Publishing) paper by Grimme group.
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