Employing Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactions

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dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorHapka, Michał
dc.contributor.authorChałasiński, Grzegorz
dc.contributor.authorSzczęśniak, Małgorzata M.
dc.contributor.organizationDepartment of Chemistry, Oakland University, Rochester, USApl_PL
dc.contributor.organizationFaculty of Chemistry, University of Warsawpl_PL
dc.date.accessioned2016-08-16T09:16:03Z
dc.date.available2016-08-16T09:16:03Z
dc.date.issued2016-07-18
dc.description.abstractWe devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron distance. The short-range part of the resulting range-separated exchange energy depends on the kinetic energy density and the Laplacian even if the base functional lacks the dependence on these variables. The most successful practical realization of the scheme, named LC-PBETPSS, combines the range-separated PBE exchange lifted to the hybrid meta-GGA rung and the TPSS correlation. The value of the range-separation parameter is estimated theoretically and confirmed by empirical optimization. The D3 dispersion correction is recommended for all energy computations employing the presented functional. Numerical tests show remarkably robust performance of the method for noncovalent interaction energies, barrier heights, main-group thermochemistry, and excitation energies.pl_PL
dc.description.epersonMarcin Modrzejewski
dc.description.sponsorshipM.M. and M.H. were supported by the Polish Ministry of Science and Higher Education (Grants No. 2014/15/N/ST4/02170 and No. 2014/15/N/ST4/02179). M.M.S. and G.C. were supported by the National Science Foundation (Grant No. CHE-1152474). M.M., M.H., and G.C. gratefully acknowledge additional financial support from the Foundation for Polish Science.pl_PL
dc.identifier.citationJ. Chem. Theory Comput. 12, 3662 (2016); doi: 10.1021/acs.jctc.6b00406pl_PL
dc.identifier.urihttps://open.icm.edu.pl/handle/123456789/10179
dc.language.isoenpl_PL
dc.publisherAmerican Chemical Societypl_PL
dc.rightsDozwolony użytek
dc.subjectdensity functional theorypl_PL
dc.subjectquantum chemistrypl_PL
dc.titleEmploying Range Separation on the meta-GGA Rung: New Functional Suitable for Both Covalent and Noncovalent Interactionspl_PL
dc.typearticlepl_PL
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