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Volumn 401, Issue 1-2, 1997, Pages 93-105

Pseudopotentials including part of the atomic correlation energy

Author keywords

Atomic spectrum; Correlation energy; Pseudopotentials; Transition metal

Indexed keywords


EID: 0003351491     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)05030-0     Document Type: Article
Times cited : (9)

References (73)
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    • B3LYP, as implemented in the GAUSSIAN 92 program (M.J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, USA), is a combination of the Slater exchange, the Hartree-Fock exchange, the exchange gradient correction of Becke (A.D. Becke, Phys. Rev., A 38 (1988) 3098), the local correlation functional of Vosko, Wilk and Nusair (VWN) (S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys., 58 (1980) 1200) and the gradient-corrected correlation functional of Lee, Yang and Parr (LYP) (C. Lee, W. Yang, R.G. Parr Phys., Rev. B, 37 (1988) 785). It was proposed by Becke (A.D. Becke, J. Chem. Phys., 98 (1993) 5648), who used however different functionals to determine the mixing coefficients.
    • Frisch, M.J.1
  • 4
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    • B3LYP, as implemented in the GAUSSIAN 92 program (M.J. Frisch et al., Gaussian, Inc., Pittsburgh, PA, USA), is a combination of the Slater exchange, the Hartree-Fock exchange, the exchange gradient correction of Becke (A.D. Becke, Phys. Rev., A 38 (1988) 3098), the local correlation functional of Vosko, Wilk and Nusair (VWN) (S.H. Vosko, L. Wilk, M. Nusair, Can. J. Phys., 58 (1980) 1200) and the gradient-corrected correlation functional of Lee, Yang and Parr (LYP) (C. Lee, W. Yang, R.G. Parr Phys., Rev. B, 37 (1988) 785). It was proposed by Becke (A.D. Becke, J. Chem. Phys., 98 (1993) 5648), who used however different functionals to determine the mixing coefficients.
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* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.