메뉴 건너뛰기




Volumn 137, Issue 1, 2012, Pages

Assessment of the PW86+PBE+XDM density functional on van der Waals complexes at non-equilibrium geometries

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONALS; DISPERSION INTERACTION; EQUILIBRIUM GEOMETRIES; NON EQUILIBRIUM; RELATIVE ERRORS; TWO PARAMETER; VAN DER WAALS; VAN DER WAALS COMPLEX;

EID: 84863669024     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4731342     Document Type: Article
Times cited : (15)

References (27)
  • 1
    • 37549004997 scopus 로고
    • 10.1016/0009-2614(94)01027-7
    • P. Pulay and S. Kristyan, Chem. Phys. Lett. 229, 175 (1994). 10.1016/0009-2614(94)01027-7
    • (1994) Chem. Phys. Lett. , vol.229 , pp. 175
    • Pulay, P.1    Kristyan, S.2
  • 4
  • 7
    • 72449139073 scopus 로고    scopus 로고
    • 10.1063/1.3269802
    • T. Sato and H. Nakai, J. Chem. Phys. 131, 224104 (2009). 10.1063/1.3269802
    • (2009) J. Chem. Phys. , vol.131 , pp. 224104
    • Sato, T.1    Nakai, H.2
  • 8
    • 28344439628 scopus 로고    scopus 로고
    • A density-functional model of the dispersion interaction
    • DOI 10.1063/1.2065267, 154101
    • A. D. Becke and E. R. Johnson, J. Chem. Phys. 123, 154101 (2005). 10.1063/1.2065267 (Pubitemid 41716911)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.15 , pp. 1-9
    • Becke, A.D.1    Johnson, E.R.2
  • 10
    • 39349094045 scopus 로고    scopus 로고
    • Exchange-hole dipole moment and the dispersion interaction revisited
    • DOI 10.1063/1.2795701
    • A. D. Becke and E. R. Johnson, J. Chem. Phys. 127, 154108 (2007). 10.1063/1.2795701 (Pubitemid 351260743)
    • (2007) Journal of Chemical Physics , vol.127 , Issue.15 , pp. 154108
    • Becke, A.D.1    Johnson, E.R.2
  • 11
    • 18144378706 scopus 로고
    • 10.1103/PhysRevB.33.8800
    • J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986). 10.1103/PhysRevB.33.8800
    • (1986) Phys. Rev. B , vol.33 , pp. 8800
    • Perdew, J.P.1    Wang, Y.2
  • 22
    • 84855566187 scopus 로고    scopus 로고
    • 10.1063/1.3672236
    • A. Hesselmann, J. Chem. Phys. 136, 014104 (2012). 10.1063/1.3672236
    • (2012) J. Chem. Phys. , vol.136 , pp. 014104
    • Hesselmann, A.1
  • 23
    • 23444462078 scopus 로고    scopus 로고
    • A post-Hartree-Fock model of intermolecular interactions
    • DOI 10.1063/1.1949201, 024101
    • E. R. Johnson and A. D. Becke, J. Chem. Phys. 123, 024101 (2005). 10.1063/1.1949201 (Pubitemid 41107698)
    • (2005) Journal of Chemical Physics , vol.123 , Issue.2 , pp. 1-7
    • Johnson, E.R.1    Becke, A.D.2
  • 25
    • 0038617502 scopus 로고    scopus 로고
    • 10.1063/1.1569242
    • S. Grimme, J. Chem. Phys. 118, 9095 (2003). 10.1063/1.1569242
    • (2003) J. Chem. Phys. , vol.118 , pp. 9095
    • Grimme, S.1
  • 26
    • 4243553426 scopus 로고
    • 10.1103/PhysRevA.38.3098
    • A. D. Becke, Phys. Rev. A 38, 3098 (1988). 10.1103/PhysRevA.38.3098
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 27


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.