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The Devil in the Details: A Tutorial Review on Some Undervalued Aspects of Density Functional Theory Calculations
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  • Pierpaolo MorganteOrcid,
  • Roberto PeveratiOrcid
Pierpaolo Morgante
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Florida Institute of Technology
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Roberto Peverati
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Florida Institute of Technology, IJQC Special Issue
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Peer review status:ACCEPTED

04 Apr 2020Submitted to International Journal of Quantum Chemistry
06 Apr 2020Submission Checks Completed
06 Apr 2020Assigned to Editor
20 Apr 2020Reviewer(s) Assigned
04 May 2020Review(s) Completed, Editorial Evaluation Pending
04 May 2020Editorial Decision: Revise Minor
07 May 20201st Revision Received
08 May 2020Submission Checks Completed
08 May 2020Assigned to Editor
20 May 2020Reviewer(s) Assigned
20 May 2020Review(s) Completed, Editorial Evaluation Pending
20 May 2020Editorial Decision: Accept

Abstract

Density functional theory, or DFT, has become ubiquitous for chemical applications in research and in education. The exact functional at the foundation of DFT is unfortunately unknown, and issues arise when choosing an approximation for a specific application. With this tutorial review, we tackle the selection problem and many related ones, such as the choices of a basis set and of an integration grid, that are often overlooked by occasional practitioners and by more experienced users as well. We offer a practical approach in the form of a commented notebook containing 12 experiments that can be run on a simple computer in just a few hours. We propose this review as a primary source for those who are willing to include DFT in their everyday research or teaching activities in a way that reflects the research advances of the field in the last couple of decades