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Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
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SYSNO ASEP 0521856 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies Author(s) Presti, D. (US)
Kadlec, Jan (UOCHB-X) ORCID
Truhlar, D. G. (US)
Gagliardi, L. (US)Article number 30 Source Title Theoretical Chemistry Accounts - ISSN 1432-881X
Roč. 139, č. 2 (2020)Number of pages 10 s. Language eng - English Country DE - Germany Keywords excitation energies ; bond energies ; benchmark ; MC-PDFT ; pair-density ; on-top pair-density functionals Subject RIV CF - Physical ; Theoretical Chemistry OECD category Physical chemistry Method of publishing Limited access Institutional support UOCHB-X - RVO:61388963 UT WOS 000517981600001 EID SCOPUS 85078180858 DOI 10.1007/s00214-019-2539-6 Annotation Multiconfiguration pair-density functional (MC-PDFT) theory provides an economical way to calculate the ground-state and excited-state energetics of strongly correlated systems. The energy is calculated from the kinetic energy, density, and on-top pair-density of a multiconfiguration wave function as the sum of kinetic energy, classical Coulomb energy, and on-top density functional energy. We have usually found good results with the translated Perdew–Burke–Ernzerhof (tPBE) on-top density functional, and in this article, we examine whether the results can be systematically improved by introducing scaling constants into the exchange and correlation terms. We find that only a small improvement is possible for electronic excitation energies and that no improvement is possible for bond energies. Workplace Institute of Organic Chemistry and Biochemistry Contact asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Jana Procházková, Tel.: 220 183 418 Year of Publishing 2021 Electronic address https://link.springer.com/article/10.1007/s00214-019-2539-6
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