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Volumn 112, Issue 4, 2000, Pages 1623-1633

New energy partitioning scheme based on the self-consistent charge and configuration method for subsystems: Application to water dimer system

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[No Author keywords available]

Indexed keywords


EID: 0000683354     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.480729     Document Type: Article
Times cited : (60)

References (79)
  • 51
    • 85037499339 scopus 로고    scopus 로고
    • The global or inter-reactant equilibrium can be characterized not only by chemical potential equalization equation(s) but also by the corresponding hardness equalization equation(s). For details, see Ref. 46
    • The global or inter-reactant equilibrium can be characterized not only by chemical potential equalization equation(s) but also by the corresponding hardness equalization equation(s). For details, see Ref. 46.
  • 54
    • 85037498597 scopus 로고    scopus 로고
    • note
    • Equation (4) is general, so it is not restricted to any computational scheme. The constant external potential means that the positions of nuclei are fixed. In SCCCMS calculations, due to approximate inter-reactant potential, the constraint of fixed external potential is connected with constant effective electrostatic potential.
  • 55
    • 85037521644 scopus 로고    scopus 로고
    • This is true for internally stable systems. For details, see Chap. 4.7 in Ref. 46
    • This is true for internally stable systems. For details, see Chap. 4.7 in Ref. 46.
  • 70
    • 85037500587 scopus 로고    scopus 로고
    • note
    • The charges were derived from the density matrix for the computational level utilized. However, the post-HF SCCCMS approaches, except for MP2 approaches, the charges were derived from the SCF(HF) densities.
  • 73
    • 85037498680 scopus 로고    scopus 로고
    • note
    • The EX repulsion energy is the sum of a pure exchange (electron-electron effect) and repulsion energy (electron-electron, electron-nuclear, and electron kinetic effects). The latter dominates the former for the closed-shell systems. Such defined EX is equivalent to that from the Heitler-London theory.
  • 78
    • 85037517844 scopus 로고    scopus 로고
    • The CT energy in Ref. 23 was defined by the balance equation. Thus, it included the mixed term.
    • The CT energy in Ref. 23 was defined by the balance equation. Thus, it included the mixed term.
  • 79
    • 85037495928 scopus 로고    scopus 로고
    • note
    • 3.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.