Erratum: “Comparative assessment of a new nonempirical density functional: Molecules and hydrogen-bonded complexes” [J. Chem. Phys. 119, 12129 (2003)]
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This article is published in Journal of Chemical Physics.The article was published on 2004-11-30 and is currently open access. It has received 198 citations till now. The article focuses on the topics: Density functional theory & Chemical bond.read more
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Influence of the exchange screening parameter on the performance of screened hybrid functionals.
TL;DR: This work reexamines the effect of the exchange screening parameter omega on the performance of the Heyd-Scuseria-Ernzerhof (HSE) screened hybrid functional and recommends a new version of HSE with the screened parameter omega=0.11 bohr(-1) for further use.
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Assessment of a long-range corrected hybrid functional.
TL;DR: This long-range-corrected hybrid, here denoted LC-omegaPBE, is remarkably accurate for a broad range of molecular properties, such as thermochemistry, barrier heights of chemical reactions, bond lengths, and most notably, description of processes involving long- range charge transfer.
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Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling
TL;DR: In this paper, a detailed account of density functional theory and its application to the calculation of molecular properties of inorganic compounds is provided, including geometric, electric, magnetic and time-dependent perturbations.
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Importance of short-range versus long-range Hartree-Fock exchange for the performance of hybrid density functionals
TL;DR: A general class of hybrid density functionals with decomposition of the exchange component into short-range and long-range parts with a great degree of flexibility in choosing the mixing parameters in range-separated hybrids is considered.
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Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits.
John P. Perdew,Adrienn Ruzsinszky,Jianmin Tao,Viktor N. Staroverov,Gustavo E. Scuseria,Gábor I. Csonka +5 more
TL;DR: It is argued for the theoretical and practical importance of recovering the correct uniform density limit, which many semiempirical functionals fail to do.