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Volumn 7, Issue 2, 2011, Pages 444-455

Electronic excitations of simple cyanine dyes: Reconciling density functional and wave function methods

Author keywords

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Indexed keywords


EID: 79951478432     PISSN: 15499618     EISSN: 15499626     Source Type: Journal    
DOI: 10.1021/ct1006295     Document Type: Article
Times cited : (151)

References (78)
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    • Casida, M. E. Time-dependent density-functional response theory for molecules. In Recent Advances in Density Functional Methods, Part I; Chong, D. P., Ed.; World Scientific: Singapore, 1995; p 155.
    • (1995) Recent Advances in Density Functional Methods, Part i , pp. 155
    • Casida, M.E.1
  • 12
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    • Excited states and Photochemistry. in
    • Marques M.A.L. Ullrich C.A. Nogueira F. Rubio A. Burke K. Gross E.K. Eds.; Springer: Berlin,; Lecture Notes in Physics 706, p.
    • Rappoport, D.; Furche, F. Excited states and Photochemistry. In Time-Dependent Density Functional Theory; Marques, M. A. L.; Ullrich, C. A.; Nogueira, F.; Rubio, A.; Burke, K.; Gross, E. K., Eds.; Springer: Berlin, 2006; Lecture Notes in Physics 706, p 337.
    • (2006) Time-Dependent Density Functional Theory , pp. 337
    • Rappoport, D.1    Furche, F.2
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    • 79951481805 scopus 로고    scopus 로고
    • TURBOMOLE GmbH: Karlsruhe, Germany,. (accessed Dec 2010).
    • TURBOMOLE 6.2, TURBOMOLE GmbH: Karlsruhe, Germany, 2010. http://www.turbomole.com (accessed Dec 2010).
    • (2010) TURBOMOLE 6.2
  • 44
    • 79951481394 scopus 로고    scopus 로고
    • DALTON, an ab initio electronic structure program, release 2.0. See (accessed Dec 2010).
    • DALTON, an ab initio electronic structure program, release 2.0. See http://www.kjemi.uio.no/software/dalton/dalton.html (accessed Dec 2010).
  • 52
    • 79951498792 scopus 로고    scopus 로고
    • As a Jastrow correlation factor, we use the exponential of the sum of three fifth-order polynomials of the electron-nuclear (e-n), the electron-electron (e-e), and the pure three-body mixed e-e and e-n distances, respectively. The Jastrow factor is adapted to deal with pseudoatoms, and the scaling factor κ is set to 0.6 au.
    • As a Jastrow correlation factor, we use the exponential of the sum of three fifth-order polynomials of the electron-nuclear (e-n), the electron-electron (e-e), and the pure three-body mixed e-e and e-n distances, respectively. The Jastrow factor is adapted to deal with pseudoatoms, and the scaling factor κ is set to 0.6 au.
  • 60
    • 79951481210 scopus 로고    scopus 로고
    • We take the diffuse functions for the carbon and nitrogen atoms from the aug-cc-pVXZ basis sets in the EMSL Basis Set Library. In the D+ basis, we add the diffuse s and p functions from the aug-cc-pVDZ basis. In the T′+ and Q′+ basis sets, we add the diffuse s, p, and d functions from the aug-cc-pVTZ and aug-cc-pVQZ bases, respectively.
    • We take the diffuse functions for the carbon and nitrogen atoms from the aug-cc-pVXZ basis sets in the EMSL Basis Set Library (http://bse.pnl.gov). In the D+ basis, we add the diffuse s and p functions from the aug-cc-pVDZ basis. In the T′+ and Q′+ basis sets, we add the diffuse s, p, and d functions from the aug-cc-pVTZ and aug-cc-pVQZ bases, respectively.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.