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dc.contributor.authorJacobsen, Heiko
dc.contributor.authorCavallo, Luigi
dc.date.accessioned2017-02-15T07:49:25Z
dc.date.available2017-02-15T07:49:25Z
dc.date.issued2017-01-29
dc.identifier.citationJacobsen H, Cavallo L (2017) Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists. Handbook of Computational Chemistry: 225–267. Available: http://dx.doi.org/10.1007/978-3-319-27282-5_4.
dc.identifier.doi10.1007/978-3-319-27282-5_4
dc.identifier.urihttp://hdl.handle.net/10754/622879
dc.description.abstractTwo 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.
dc.publisherSpringer Nature
dc.relation.urlhttp://link.springer.com/chapter/10.1007/978-3-319-27282-5_4
dc.rightsThe final publication is available at Springer via http://dx.doi.org/10.1007/978-3-319-27282-5_4
dc.titleDirections for Use of Density Functional Theory: A Short Instruction Manual for Chemists
dc.typeBook Chapter
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalHandbook of Computational Chemistry
dc.eprint.versionPost-print
dc.contributor.institutionKemKom, 1215 Ursulines Avenue, 70116, New Orleans, LA, USA
kaust.personCavallo, Luigi
refterms.dateFOA2018-01-29T00:00:00Z
dc.date.published-online2017-01-29
dc.date.published-print2017


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