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Volumn 136, Issue 1, 2012, Pages

Basis set dependence of higher-order correlation effects in π-type interactions

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE DEVIATIONS; BASIS SETS; CCSD; COMPLETE BASIS SET LIMIT; COUPLED-CLUSTER SINGLES; DIACETYLENES; DIFFUSE FUNCTIONS; DIMER CONFIGURATION; EXTRAPOLATION TECHNIQUES; HIGHER ORDER CORRELATION; INTERACTION ENERGIES; INTERMOLECULAR DISTANCE; POTENTIAL ENERGY CURVES;

EID: 84855525557     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3671950     Document Type: Article
Times cited : (30)

References (53)
  • 1
    • 2442687873 scopus 로고    scopus 로고
    • Stair motifs at protein-DNA interfaces: Nonadditivity of H-bond, stacking, and cation-π interactions
    • DOI 10.1021/ja049620g
    • C. Biot, R. Wintjens, and M. Rooman, J. Am. Chem. Soc. 126, 6220 (2004). 10.1021/ja049620g (Pubitemid 38657035)
    • (2004) Journal of the American Chemical Society , vol.126 , Issue.20 , pp. 6220-6221
    • Biot, C.1    Wintjens, R.2    Rooman, M.3
  • 5
    • 0001626413 scopus 로고
    • 10.1146/annurev.pc.32.100181.002043
    • R. J. Bartlett, Annu. Rev. Phys. Chem. 32, 359 (1982). 10.1146/annurev.pc.32.100181.002043
    • (1982) Annu. Rev. Phys. Chem. , vol.32 , pp. 359
    • Bartlett, R.J.1
  • 8
    • 34848865038 scopus 로고    scopus 로고
    • High accuracy benchmark calculations on the benzene dimer potential energy surface
    • DOI 10.1016/j.cplett.2007.09.003, PII S0009261407012249
    • T. Janowski and P. Pulay, Chem. Phys. Lett. 447, 27 (2007). 10.1016/j.cplett.2007.09.003 (Pubitemid 47498334)
    • (2007) Chemical Physics Letters , vol.447 , Issue.1-3 , pp. 27-32
    • Janowski, T.1    Pulay, P.2
  • 20
    • 7544226593 scopus 로고
    • 10.1016/0009-2614(69)80118-1
    • H. B. Jansen and P. Ros, Chem. Phys. Lett. 3, 140 (1969). 10.1016/0009-2614(69)80118-1
    • (1969) Chem. Phys. Lett. , vol.3 , pp. 140
    • Jansen, H.B.1    Ros, P.2
  • 21
    • 84890021933 scopus 로고
    • 10.1080/00268977000101561
    • S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970). 10.1080/00268977000101561
    • (1970) Mol. Phys. , vol.19 , pp. 553
    • Boys, S.F.1    Bernardi, F.2
  • 22
    • 0001663477 scopus 로고
    • 10.1063/1.1667911
    • N. R. Kestner, J. Chem. Phys. 48, 252 (1968). 10.1063/1.1667911
    • (1968) J. Chem. Phys. , vol.48 , pp. 252
    • Kestner, N.R.1
  • 24
    • 0033599147 scopus 로고    scopus 로고
    • 10.1021/jp992605r
    • A. Karpfen, J. Phys. Chem. A 103, 11431 (1999). 10.1021/jp992605r
    • (1999) J. Phys. Chem. A , vol.103 , pp. 11431
    • Karpfen, A.1
  • 25
    • 18244407991 scopus 로고    scopus 로고
    • Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers
    • DOI 10.1016/j.cplett.2005.03.115, PII S0009261405004653
    • B. W. Hopkins and G. S. Tschumper, Chem. Phys. Lett. 407, 362 (2005). 10.1016/j.cplett.2005.03.115 (Pubitemid 40626603)
    • (2005) Chemical Physics Letters , vol.407 , Issue.4-6 , pp. 362-367
    • Hopkins, B.W.1    Tschumper, G.S.2
  • 37
    • 33746614482 scopus 로고
    • 10.1063/1.456153
    • T. Dunning, J. Chem. Phys. 90, 1007 (1989). 10.1063/1.456153
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.1
  • 39
    • 36849140788 scopus 로고
    • 10.1063/1.1696113
    • S. Huzinaga, J. Chem. Phys. 42, 1293 (1965). 10.1063/1.1696113
    • (1965) J. Chem. Phys. , vol.42 , pp. 1293
    • Huzinaga, S.1
  • 41
    • 33748498048 scopus 로고
    • in, edited by H. F. Schaefer (Plenum, New York), Cha
    • T. H. Dunning and J. P. Hay, in Modern Theoretical Chemistry, edited by, H. F. Schaefer, (Plenum, New York, 1971), Chap., pp. 1-27.
    • (1971) Modern Theoretical Chemistry , pp. 1-27
    • Dunning, T.H.1    Hay, J.P.2
  • 44
    • 26244461462 scopus 로고    scopus 로고
    • Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
    • DOI 10.1039/b508541a
    • F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). 10.1039/b508541a (Pubitemid 41412231)
    • (2005) Physical Chemistry Chemical Physics , vol.7 , Issue.18 , pp. 3297-3305
    • Weigend, F.1    Ahlrichs, R.2
  • 46
    • 36449009589 scopus 로고
    • 10.1063/1.464749
    • D. Feller, J. Chem. Phys. 98, 7059 (1993). 10.1063/1.464749
    • (1993) J. Chem. Phys. , vol.98 , pp. 7059
    • Feller, D.1
  • 48
    • 0035366784 scopus 로고    scopus 로고
    • Gaussian basis sets for use in correlated molecular calculations. X. The atoms aluminum through argon revisited
    • DOI 10.1063/1.1367373
    • T. H. Dunning, K. A. Peterson, and A. K. Wilson, J. Chem. Phys. 114, 9244 (2001). 10.1063/1.1367373 (Pubitemid 32535594)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.21 , pp. 9244-9253
    • Dunning Jr., T.H.1    Peterson, K.A.2    Wilson, A.K.3
  • 51
    • 84855520843 scopus 로고    scopus 로고
    • See supplementary material at E-JCPSA6-136-054148 for additional tables and figures summarizing the higher-order correlation corrections and deviations from the CBS limit for each configuration of all five dimers.
    • See supplementary material at http://dx.doi.org/10.1063/1.3671950 E-JCPSA6-136-054148 for additional tables and figures summarizing the higher-order correlation corrections and deviations from the CBS limit for each configuration of all five dimers.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.