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Assessment of a Coulomb-attenuated exchange-correlation energy functional
KTH, School of Biotechnology (BIO), Theoretical Chemistry.
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2005 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 8, no 5Article in journal (Refereed) Published
Abstract [en]

The recently proposed CAM-B3LYP exchange-correlation energy functional, based on a partitioning of the r(12)(-1) operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties. Rydberg and charge transfer excitation energies and static electronic polarisabilities are notably improved over the standard B3LYP functional; classical reaction barriers also improve. Ionisation potentials, bond lengths, NMR shielding constants and indirect spin-spin coupling constants are comparable with the two functionals. CAM-B3LYP atomisation energies and diatomic harmonic vibrational wavenumbers are less accurate than those of B3LYP. Future research directions are outlined.

Place, publisher, year, edition, pages
2005. Vol. 8, no 5
Keyword [en]
adiabatic connection, density functionals, excited-states, thermochemistry, approximation, gaussian-2, kinetics
Identifiers
URN: urn:nbn:se:kth:diva-15322DOI: 10.1039/b511865dISI: 000235280900002Scopus ID: 2-s2.0-33645458378OAI: oai:DiVA.org:kth-15322DiVA: diva2:333363
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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