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Handbook of Computational Chemistry pp 225–267Cite as

Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists

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Abstract

Two aspects are quintessential if one seeks to successfully perform DFT calculations: a basic understanding of how the concepts and models underlying the various manifestations of DFT are built and an essential knowledge of what can be expected from DFT calculations and how to achieve the most appropriate results. This chapter expands on the development and philosophy of DFT and aims to illustrate the essentials of DFT in a manner that is intuitively accessible. An analysis of the performance and applicability of DFT focuses on a representative selection of chemical properties, including bond lengths, bond angles, vibrational frequencies, electron affinities and ionization potentials, atomization energies, heats of formation, energy barriers, bond energies, hydrogen bonding, weak interactions, spin states, and excited states.

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Authors and Affiliations

  1. KemKom, 1215 Ursulines Avenue, 70116, New Orleans, LA, USA

    Heiko Jacobsen

  2. Physical Sciences and Engineering Division, Kaust Catalysis Center, King Abdullah University of Science and Technology (Kaust), 23955-6900, Thuwal, Saudi Arabia

    Luigi Cavallo

Authors
  1. Heiko Jacobsen
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  2. Luigi Cavallo
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Corresponding author

Correspondence to Heiko Jacobsen .

Editor information

Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Faculty of Chemistry, Nicolaus Copernicus University, Toruń, Poland

    Anna Kaczmarek-Kedziera

  3. Laboratory of Environmental Chemometrics, Faculty of Chemistry, University of Gdańsk, Gdańsk, Poland

    Tomasz Puzyn

  4. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Manthos G. Papadopoulos

  5. Institute of Biology, Medicinal Chemistry and Biotechnology, National Hellenic Research Foundation, Athens, Greece

    Heribert Reis

  6. US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Jacobsen, H., Cavallo, L. (2017). Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists. In: Leszczynski, J., Kaczmarek-Kedziera, A., Puzyn, T., G. Papadopoulos, M., Reis, H., K. Shukla, M. (eds) Handbook of Computational Chemistry. Springer, Cham. https://doi.org/10.1007/978-3-319-27282-5_4

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