메뉴 건너뛰기




Volumn 131, Issue 12, 2009, Pages

A multistate local coupled cluster CC2 response method based on the Laplace transform

Author keywords

[No Author keywords available]

Indexed keywords

AMPLITUDE RESPONSE; CANONICAL METHODS; COUPLED CLUSTERS; DENSITY FITTING APPROXIMATIONS; EIGENVALUE PROBLEM; JACOBIANS; LOCAL APPROXIMATION; MOLECULAR SYSTEMS; MULTI STATE; ON-THE-FLY; TEST MOLECULES; TWO-ELECTRON INTEGRALS;

EID: 70349620956     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3237134     Document Type: Article
Times cited : (117)

References (46)
  • 1
    • 0001157659 scopus 로고
    • in, edited by D. P. Chong (World Scientific, Singapore), Vol.,.
    • M. E. Casida, in Recent Advances in Computational Chemistry, edited by, D. P. Chong, (World Scientific, Singapore, 1995), Vol. 1, p. 155.
    • (1995) Recent Advances in Computational Chemistry , vol.1 , pp. 155
    • Casida, M.E.1
  • 3
    • 0037451468 scopus 로고    scopus 로고
    • 10.1002/cphc.200390047
    • S. Grimme and M. Parac, ChemPhysChem 3, 292 (2003). 10.1002/cphc. 200390047
    • (2003) ChemPhysChem , vol.3 , pp. 292
    • Grimme, S.1    Parac, M.2
  • 4
    • 34247119253 scopus 로고    scopus 로고
    • On the photophysics of artificial blue-light photoreceptors: An ab initio study on a flavin-based dye dyad at the level of coupled-cluster response theory
    • DOI 10.1021/ja068536t
    • K. Sadeghian and M. Schütz, J. Am. Chem. Soc. 129, 4068 (2007). 10.1021/ja068536t (Pubitemid 46595527)
    • (2007) Journal of the American Chemical Society , vol.129 , Issue.13 , pp. 4068-4074
    • Sadeghian, K.1    Schutz, M.2
  • 8
    • 36849099978 scopus 로고
    • 10.1063/1.1679012
    • J. L. Whitten, J. Chem. Phys. 58, 4496 (1973). 10.1063/1.1679012
    • (1973) J. Chem. Phys. , vol.58 , pp. 4496
    • Whitten, J.L.1
  • 12
    • 0034301458 scopus 로고    scopus 로고
    • CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
    • DOI 10.1063/1.1290013
    • C. Hättig and F. Weigend, J. Chem. Phys. 113, 5154 (2000). 10.1063/1.1290013 (Pubitemid 30964897)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.13 , pp. 5154-5161
    • Hattig, C.1    Weigend, F.2
  • 13
    • 0037109578 scopus 로고    scopus 로고
    • Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation
    • DOI 10.1063/1.1506918
    • C. Hättig and A. Köhn, J. Chem. Phys. 117, 6939 (2002). 10.1063/1.1506918 (Pubitemid 35358839)
    • (2002) Journal of Chemical Physics , vol.117 , Issue.15 , pp. 6939-6951
    • Hattig, C.1    Kohn, A.2
  • 14
    • 33748706208 scopus 로고    scopus 로고
    • Local CC2 electronic excitation energies for large molecules with density fitting
    • DOI 10.1063/1.2339021
    • D. Kats, T. Korona, and M. Schütz, J. Chem. Phys. 125, 104106 (2006). 10.1063/1.2339021 (Pubitemid 44396486)
    • (2006) Journal of Chemical Physics , vol.125 , Issue.10 , pp. 104106
    • Kats, D.1    Korona, T.2    Schutz, M.3
  • 15
    • 34547924141 scopus 로고    scopus 로고
    • Transition strengths and first-order properties of excited states from local coupled cluster CC2 response theory with density fitting
    • DOI 10.1063/1.2755778
    • D. Kats, T. Korona, and M. Schütz, J. Chem. Phys. 127, 064107 (2007). 10.1063/1.2755778 (Pubitemid 47258936)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.6 , pp. 064107
    • Kats, D.1    Korona, T.2    Schutz, M.3
  • 16
    • 0343698315 scopus 로고
    • 10.1146/annurev.pc.44.100193.001241
    • S. Saebø and P. Pulay, Annu. Rev. Phys. Chem. 44, 213 (1993). 10.1146/annurev.pc.44.100193.001241
    • (1993) Annu. Rev. Phys. Chem. , vol.44 , pp. 213
    • Saebø, S.1    Pulay, P.2
  • 17
    • 0001701339 scopus 로고
    • 10.1016/0009-2614(83)80703-9
    • P. Pulay, Chem. Phys. Lett. 100, 151 (1983). 10.1016/0009-2614(83)80703-9
    • (1983) Chem. Phys. Lett. , vol.100 , pp. 151
    • Pulay, P.1
  • 20
    • 0037618360 scopus 로고    scopus 로고
    • Low-order scaling local electron correlation methods. IV. Linear scaling local coupled-cluster (LCCSD)
    • DOI 10.1063/1.1330207
    • M. Schütz and H.-J. Werner, J. Chem. Phys. 114, 661 (2001). 10.1063/1.1330207 (Pubitemid 32138502)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.2 , pp. 661-681
    • Schutz, M.1    Werner, H.-J.2
  • 21
    • 0037576213 scopus 로고    scopus 로고
    • Low-order scaling local electron correlation methods. III. Linear scaling local perturbative triples correction (T)
    • DOI 10.1063/1.1323265
    • M. Schütz, J. Chem. Phys. 113, 9986 (2000). 10.1063/1.1323265 (Pubitemid 32076893)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.22 , pp. 9986-10001
    • Schutz, M.1
  • 22
    • 0037157291 scopus 로고    scopus 로고
    • Low-order scaling local electron correlation methods. V. Connected triples beyond (T): Linear scaling local CCSDT-1b
    • DOI 10.1063/1.1470497
    • M. Schütz, J. Chem. Phys. 116, 8772 (2002). 10.1063/1.1470497 (Pubitemid 34631424)
    • (2002) Journal of Chemical Physics , vol.116 , Issue.20 , pp. 8772-8785
    • Schutz, M.1
  • 27
    • 0001277795 scopus 로고
    • 10.1016/0009-2614(91)80078-C
    • J. Almlöf, Chem. Phys. Lett. 181, 319 (1991). 10.1016/0009-2614(91) 80078-C
    • (1991) Chem. Phys. Lett. , vol.181 , pp. 319
    • Almlöf, J.1
  • 28
    • 0002747967 scopus 로고
    • 10.1007/BF01113535
    • M. Häser, Theor. Chim. Acta 87, 147 (1993). 10.1007/BF01113535
    • (1993) Theor. Chim. Acta , vol.87 , pp. 147
    • Häser, M.1
  • 32
    • 0034510123 scopus 로고    scopus 로고
    • Scaling reduction of the perturbative triples correction (T) to coupled cluster theory via Laplace transform formalism
    • DOI 10.1063/1.1324989
    • P. Constans, P. Ayala, and G. Scuseria, J. Chem. Phys. 113, 10451 (2000). 10.1063/1.1324989 (Pubitemid 32076944)
    • (2000) Journal of Chemical Physics , vol.113 , Issue.23 , pp. 10451-10458
    • Constans, P.1    Ayala, P.Y.2    Scuseria, G.E.3
  • 36
    • 5344230920 scopus 로고
    • 10.1016/0021-9991(75)90065-0
    • E. R. Davidson, J. Comput. Phys. 17, 87 (1975). 10.1016/0021-9991(75) 90065-0
    • (1975) J. Comput. Phys. , vol.17 , pp. 87
    • Davidson, E.R.1
  • 37
  • 38
    • 84986524957 scopus 로고
    • 10.1016/0009-2614(80)80396-4
    • P. Pulay, Chem. Phys. Lett. 73, 393 (1980). 10.1016/0009-2614(80)80396-4
    • (1980) Chem. Phys. Lett. , vol.73 , pp. 393
    • Pulay, P.1
  • 39
    • 44349162071 scopus 로고
    • 10.1002/jcc.540030413
    • P. Pulay, J. Comput. Chem. 3, 556 (1982). 10.1002/jcc.540030413
    • (1982) J. Comput. Chem. , vol.3 , pp. 556
    • Pulay, P.1
  • 42
    • 34247397080 scopus 로고
    • 10.1088/0953-4075/28/12/003
    • A. Trofimov and J. Schirmer, J. Phys. B 28, 2299 (1995). 10.1088/0953-4075/28/12/003
    • (1995) J. Phys. B , vol.28 , pp. 2299
    • Trofimov, A.1    Schirmer, J.2
  • 44
    • 34547562607 scopus 로고    scopus 로고
    • Can coupled-cluster theory treat conical intersections?
    • DOI 10.1063/1.2755681
    • A. Köhn and A. Tajti, J. Chem. Phys. 127, 044105 (2007). 10.1063/1.2755681 (Pubitemid 47192040)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.4 , pp. 044105
    • Kohn, A.1    Tajti, A.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.