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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