Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

Thomas S. Kuhlman; Kurt V. Mikkelsen; Klaus B. Møller; Theis I. Sølling

doi:10.1016/j.cplett.2009.07.067

Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

Thomas S. Kuhlman^*
, Kurt V. Mikkelsen
, Klaus B. Møller
, Theis I. Sølling

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared to a reference CC3 calculation revealing a better description of the excited states by CAM-B3LYP than that of B3LYP. The Λ parameter introduced by Peach et al. [M.J.G. Peach, P. Benfield, T. Helgaker, D.J. Tozer, J. Chem. Phys. 128 (2008) 044118] does not always reveal the problematic charge-resonance states obtained with B3LYP. The generality of the problem is addressed by taking pentacene as an example.

Original language	English
Pages (from-to)	127-131
Number of pages	5
Journal	Chemical Physics Letters
Volume	478
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2009.07.067
State	Published - 27 Aug 2009
Externally published	Yes

Bibliographical note

Funding Information:
The authors are grateful to Prof. Trygve Helgaker (University of Oslo, Norway) for letting us use his implementation of the parameter approach in Dalton QCP. The authors thank the Danish Center for Scientific Computing (DCSC) for the computational resources. K.V.M. thanks the Villum Kann Rasmussen Foundation and The Danish Council for Independent Research/Natural Sciences for financial support. T.S.K., K.B.M. and T.I.S. acknowledges support from the Danish National Research Foundation through the Centre for Molecular Movies.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2009.07.067

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@article{d6cebc629d1d40b099156edb7498fff1,

title = "Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer",

abstract = "We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared to a reference CC3 calculation revealing a better description of the excited states by CAM-B3LYP than that of B3LYP. The Λ parameter introduced by Peach et al. [M.J.G. Peach, P. Benfield, T. Helgaker, D.J. Tozer, J. Chem. Phys. 128 (2008) 044118] does not always reveal the problematic charge-resonance states obtained with B3LYP. The generality of the problem is addressed by taking pentacene as an example.",

author = "Kuhlman, \{Thomas S.\} and Mikkelsen, \{Kurt V.\} and M{\o}ller, \{Klaus B.\} and S{\o}lling, \{Theis I.\}",

note = "Funding Information: The authors are grateful to Prof. Trygve Helgaker (University of Oslo, Norway) for letting us use his implementation of the parameter approach in Dalton QCP. The authors thank the Danish Center for Scientific Computing (DCSC) for the computational resources. K.V.M. thanks the Villum Kann Rasmussen Foundation and The Danish Council for Independent Research/Natural Sciences for financial support. T.S.K., K.B.M. and T.I.S. acknowledges support from the Danish National Research Foundation through the Centre for Molecular Movies.",

year = "2009",

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doi = "10.1016/j.cplett.2009.07.067",

language = "English",

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T1 - Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

AU - Kuhlman, Thomas S.

AU - Mikkelsen, Kurt V.

AU - Møller, Klaus B.

AU - Sølling, Theis I.

N1 - Funding Information: The authors are grateful to Prof. Trygve Helgaker (University of Oslo, Norway) for letting us use his implementation of the parameter approach in Dalton QCP. The authors thank the Danish Center for Scientific Computing (DCSC) for the computational resources. K.V.M. thanks the Villum Kann Rasmussen Foundation and The Danish Council for Independent Research/Natural Sciences for financial support. T.S.K., K.B.M. and T.I.S. acknowledges support from the Danish National Research Foundation through the Centre for Molecular Movies.

PY - 2009/8/27

Y1 - 2009/8/27

N2 - We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared to a reference CC3 calculation revealing a better description of the excited states by CAM-B3LYP than that of B3LYP. The Λ parameter introduced by Peach et al. [M.J.G. Peach, P. Benfield, T. Helgaker, D.J. Tozer, J. Chem. Phys. 128 (2008) 044118] does not always reveal the problematic charge-resonance states obtained with B3LYP. The generality of the problem is addressed by taking pentacene as an example.

AB - We present a study on the excited states of an ethylene dimer as to investigate the presence of and perturbation from low-lying charge-resonance states calculated by linear response density functional theory (DFT) using the B3LYP and CAM-B3LYP functionals. The calculations are compared to a reference CC3 calculation revealing a better description of the excited states by CAM-B3LYP than that of B3LYP. The Λ parameter introduced by Peach et al. [M.J.G. Peach, P. Benfield, T. Helgaker, D.J. Tozer, J. Chem. Phys. 128 (2008) 044118] does not always reveal the problematic charge-resonance states obtained with B3LYP. The generality of the problem is addressed by taking pentacene as an example.

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U2 - 10.1016/j.cplett.2009.07.067

DO - 10.1016/j.cplett.2009.07.067

M3 - Article

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SN - 0009-2614

VL - 478

SP - 127

EP - 131

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Charge-resonance excitations in symmetric molecules - Comparison of linear response DFT with CC3 for the excited states of a model dimer

Abstract

Bibliographical note

ASJC Scopus subject areas

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