Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems

R. Kishi, S. Bonness, K. Yoneda, T. Kubo, K. Kamada, K. Ohta, B. Champagne, E. Botek, T. Tsuneda, M. Nakano

Research output: Contribution to journalArticle

Abstract

The long-range correction (LC) scheme for the electron exchange in spin-unrestricted density functional theory (DFT), combined with the Becke-Lee-Yang-Parr exchange-correlation functional, i.e., LC-UBLYP, is applied to the calculation of the static second hyperpolarizabilities (γ) of p-quinodimethane, o-dimethylenepyrrole, and o-dimethylenefuran, which have different diradical characters. The spin-unrestricted HF (UHF) and post-UHF electron correlation methods, e.g., spin-unrestricted Møller-Plesset nth-order perturbation theory [UMPn (n = 2, 4)], spinunrestricted coupled cluster singles and doubles (UCCSD) and that with perturbative triples correction [UCCSD(T)] methods as well as the conventional DFT and the spin-flip CI (SF-CI) methods, are applied to the model systems in order to compare the results with that obtained by the LC-UBLYP method. It is found that for the systems having intermediate and large diradical characters, the γ values obtained by the LC-UBLYP method are in good agreement with those obtained by the UCCSD(T) method though it fails to reproduce the UCCSD(T) result for the system with small diradical character.
Original languageEnglish
Pages (from-to)651-654
Number of pages4
JournalAIP Conference Proceedings
Volume1504
DOIs
Publication statusPublished - 1 Jan 2012

Fingerprint

density functional theory
electrons
perturbation theory

Cite this

Kishi, R., Bonness, S., Yoneda, K., Kubo, T., Kamada, K., Ohta, K., ... Nakano, M. (2012). Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems. AIP Conference Proceedings, 1504, 651-654. https://doi.org/10.1063/1.4771779
Kishi, R. ; Bonness, S. ; Yoneda, K. ; Kubo, T. ; Kamada, K. ; Ohta, K. ; Champagne, B. ; Botek, E. ; Tsuneda, T. ; Nakano, M. / Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems. In: AIP Conference Proceedings. 2012 ; Vol. 1504. pp. 651-654.
@article{c3d18067fc0749a99cd146f0cd913a0a,
title = "Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems",
abstract = "The long-range correction (LC) scheme for the electron exchange in spin-unrestricted density functional theory (DFT), combined with the Becke-Lee-Yang-Parr exchange-correlation functional, i.e., LC-UBLYP, is applied to the calculation of the static second hyperpolarizabilities (γ) of p-quinodimethane, o-dimethylenepyrrole, and o-dimethylenefuran, which have different diradical characters. The spin-unrestricted HF (UHF) and post-UHF electron correlation methods, e.g., spin-unrestricted M{\o}ller-Plesset nth-order perturbation theory [UMPn (n = 2, 4)], spinunrestricted coupled cluster singles and doubles (UCCSD) and that with perturbative triples correction [UCCSD(T)] methods as well as the conventional DFT and the spin-flip CI (SF-CI) methods, are applied to the model systems in order to compare the results with that obtained by the LC-UBLYP method. It is found that for the systems having intermediate and large diradical characters, the γ values obtained by the LC-UBLYP method are in good agreement with those obtained by the UCCSD(T) method though it fails to reproduce the UCCSD(T) result for the system with small diradical character.",
author = "R. Kishi and S. Bonness and K. Yoneda and T. Kubo and K. Kamada and K. Ohta and B. Champagne and E. Botek and T. Tsuneda and M. Nakano",
year = "2012",
month = "1",
day = "1",
doi = "10.1063/1.4771779",
language = "English",
volume = "1504",
pages = "651--654",
journal = "AIP Conference Proceedings",
issn = "0094-243X",
publisher = "American Institute of Physics Publising LLC",

}

Kishi, R, Bonness, S, Yoneda, K, Kubo, T, Kamada, K, Ohta, K, Champagne, B, Botek, E, Tsuneda, T & Nakano, M 2012, 'Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems', AIP Conference Proceedings, vol. 1504, pp. 651-654. https://doi.org/10.1063/1.4771779

Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems. / Kishi, R.; Bonness, S.; Yoneda, K.; Kubo, T.; Kamada, K.; Ohta, K.; Champagne, B.; Botek, E.; Tsuneda, T.; Nakano, M.

In: AIP Conference Proceedings, Vol. 1504, 01.01.2012, p. 651-654.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Long-range-corrected UDFT study on second hyperpolarizabilities of open-shell singlet systems

AU - Kishi, R.

AU - Bonness, S.

AU - Yoneda, K.

AU - Kubo, T.

AU - Kamada, K.

AU - Ohta, K.

AU - Champagne, B.

AU - Botek, E.

AU - Tsuneda, T.

AU - Nakano, M.

PY - 2012/1/1

Y1 - 2012/1/1

N2 - The long-range correction (LC) scheme for the electron exchange in spin-unrestricted density functional theory (DFT), combined with the Becke-Lee-Yang-Parr exchange-correlation functional, i.e., LC-UBLYP, is applied to the calculation of the static second hyperpolarizabilities (γ) of p-quinodimethane, o-dimethylenepyrrole, and o-dimethylenefuran, which have different diradical characters. The spin-unrestricted HF (UHF) and post-UHF electron correlation methods, e.g., spin-unrestricted Møller-Plesset nth-order perturbation theory [UMPn (n = 2, 4)], spinunrestricted coupled cluster singles and doubles (UCCSD) and that with perturbative triples correction [UCCSD(T)] methods as well as the conventional DFT and the spin-flip CI (SF-CI) methods, are applied to the model systems in order to compare the results with that obtained by the LC-UBLYP method. It is found that for the systems having intermediate and large diradical characters, the γ values obtained by the LC-UBLYP method are in good agreement with those obtained by the UCCSD(T) method though it fails to reproduce the UCCSD(T) result for the system with small diradical character.

AB - The long-range correction (LC) scheme for the electron exchange in spin-unrestricted density functional theory (DFT), combined with the Becke-Lee-Yang-Parr exchange-correlation functional, i.e., LC-UBLYP, is applied to the calculation of the static second hyperpolarizabilities (γ) of p-quinodimethane, o-dimethylenepyrrole, and o-dimethylenefuran, which have different diradical characters. The spin-unrestricted HF (UHF) and post-UHF electron correlation methods, e.g., spin-unrestricted Møller-Plesset nth-order perturbation theory [UMPn (n = 2, 4)], spinunrestricted coupled cluster singles and doubles (UCCSD) and that with perturbative triples correction [UCCSD(T)] methods as well as the conventional DFT and the spin-flip CI (SF-CI) methods, are applied to the model systems in order to compare the results with that obtained by the LC-UBLYP method. It is found that for the systems having intermediate and large diradical characters, the γ values obtained by the LC-UBLYP method are in good agreement with those obtained by the UCCSD(T) method though it fails to reproduce the UCCSD(T) result for the system with small diradical character.

UR - http://www.scopus.com/inward/record.url?scp=84873137602&partnerID=8YFLogxK

U2 - 10.1063/1.4771779

DO - 10.1063/1.4771779

M3 - Article

AN - SCOPUS:84873137602

VL - 1504

SP - 651

EP - 654

JO - AIP Conference Proceedings

JF - AIP Conference Proceedings

SN - 0094-243X

ER -