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Volumn 224, Issue 1, 1997, Pages 33-51

Immediate estimation of correlation energy for molecular systems from the partial charges on atoms in the molecule

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Indexed keywords


EID: 0031323513     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0301-0104(97)00247-4     Document Type: Article
Times cited : (25)

References (53)
  • 7
    • 0041039505 scopus 로고
    • University of Arkansas, Fayetteville, AR, DFT subroutines were written by S. Kristyan in 1993-1994 for P. Pulay to build into the main program package
    • P. Pulay, K. Wolinski, T.P. Hamilton, J.M. Bofill, G. Fogarasi, TX90 Program System, University of Arkansas, Fayetteville, AR, 1982-1990. DFT subroutines were written by S. Kristyan in 1993-1994 for P. Pulay to build into the main program package.
    • (1982) TX90 Program System
    • Pulay, P.1    Wolinski, K.2    Hamilton, T.P.3    Bofill, J.M.4    Fogarasi, G.5
  • 8
    • 85033095550 scopus 로고    scopus 로고
    • Biosym Technologies, 9685 Scranton Road, San Diego, CA 92121-2777, USA: a: Turbomole version 2.3 program, 1993 December; for HF-SCF and MP2 calculation, b: InsightII/Turbomole/Parameters/Properties pulldown: 'ESP Charges' for van der Waals fit to the molecular wave function to calculate partial charges in the molecule
    • Biosym Technologies, 9685 Scranton Road, San Diego, CA 92121-2777, USA: a: Turbomole version 2.3 program, 1993 December; for HF-SCF and MP2 calculation, b: InsightII/Turbomole/Parameters/Properties pulldown: 'ESP Charges' for van der Waals fit to the molecular wave function to calculate partial charges in the molecule.
  • 24
    • 0003622711 scopus 로고
    • European Summer School in Quantum Chemistry, Springer, Budapest (see chapter by N.C. Handy)
    • B.O. Roos (Ed.), Lecture Notes in Quantum Chemistry Vol. II, European Summer School in Quantum Chemistry, Springer, 1994, Budapest (see chapter by N.C. Handy).
    • (1994) Lecture Notes in Quantum Chemistry , vol.2
    • Roos, B.O.1
  • 45
    • 85033086828 scopus 로고    scopus 로고
    • Private communication
    • P. Pulay: Private communication.
    • Pulay, P.1
  • 47
    • 85033084541 scopus 로고    scopus 로고
    • E.R. Davidson's www home page: http://ezinfo.ucs.indiana.edu/~davidson
    • Davidson, E.R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.