Conclusions.
DFT is becoming the standard method for quantum chemical calculations in both the teaching and research environments. We used recent research articles, as well as modern computational research databases, to design a notebook containing 12 experiment with the goal of answering a few important questions about issues that might arise when running DFT calculations. We also stressed the importance of different techniques that are too often forgotten by students and occasional practitioners of computational chemistry. Our overall goal is to raise awareness about the struggle to obtain reliable and accurate results from DFT calculations, and to fight the misconception that “if you own a computer, then you surely can run meaningful quantum chemical calculations”.
Keywords: Density Functional Theory, DFT, Tutorial, Review, Quantum Chemistry
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