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Assessment of a Coulomb-attenuated exchange-correlation energy functional

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Assessment of a Coulomb-attenuated exchange-correlation energy functional. / Peach, MJG; Helgaker, T; Salek, Pawel et al.
In: Physical Chemistry Chemical Physics, Vol. 8, No. 5, 07.02.2006, p. 558-562.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Peach, MJG, Helgaker, T, Salek, P, Keal, TW, Lutnaes, OB, Tozer, DJ & Handy, NC 2006, 'Assessment of a Coulomb-attenuated exchange-correlation energy functional', Physical Chemistry Chemical Physics, vol. 8, no. 5, pp. 558-562. https://doi.org/10.1039/b511865d

APA

Peach, MJG., Helgaker, T., Salek, P., Keal, TW., Lutnaes, OB., Tozer, DJ., & Handy, NC. (2006). Assessment of a Coulomb-attenuated exchange-correlation energy functional. Physical Chemistry Chemical Physics, 8(5), 558-562. https://doi.org/10.1039/b511865d

Vancouver

Peach MJG, Helgaker T, Salek P, Keal TW, Lutnaes OB, Tozer DJ et al. Assessment of a Coulomb-attenuated exchange-correlation energy functional. Physical Chemistry Chemical Physics. 2006 Feb 7;8(5):558-562. doi: 10.1039/b511865d

Author

Peach, MJG ; Helgaker, T ; Salek, Pawel et al. / Assessment of a Coulomb-attenuated exchange-correlation energy functional. In: Physical Chemistry Chemical Physics. 2006 ; Vol. 8, No. 5. pp. 558-562.

Bibtex

@article{0a4fc349e2754c398b99dfef1b9d679f,
title = "Assessment of a Coulomb-attenuated exchange-correlation energy functional",
abstract = "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.",
keywords = "KINETICS, APPROXIMATION, EXCITED-STATES, GAUSSIAN-2, DENSITY FUNCTIONALS, THERMOCHEMISTRY, ADIABATIC CONNECTION",
author = "MJG Peach and T Helgaker and Pawel Salek and TW Keal and OB Lutnaes and DJ Tozer and NC Handy",
year = "2006",
month = feb,
day = "7",
doi = "10.1039/b511865d",
language = "English",
volume = "8",
pages = "558--562",
journal = "Physical Chemistry Chemical Physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "5",

}

RIS

TY - JOUR

T1 - Assessment of a Coulomb-attenuated exchange-correlation energy functional

AU - Peach, MJG

AU - Helgaker, T

AU - Salek, Pawel

AU - Keal, TW

AU - Lutnaes, OB

AU - Tozer, DJ

AU - Handy, NC

PY - 2006/2/7

Y1 - 2006/2/7

N2 - 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.

AB - 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.

KW - KINETICS

KW - APPROXIMATION

KW - EXCITED-STATES

KW - GAUSSIAN-2

KW - DENSITY FUNCTIONALS

KW - THERMOCHEMISTRY

KW - ADIABATIC CONNECTION

U2 - 10.1039/b511865d

DO - 10.1039/b511865d

M3 - Journal article

VL - 8

SP - 558

EP - 562

JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

SN - 1463-9076

IS - 5

ER -