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Volumn 118, Issue 9, 2003, Pages 3921-3927

The diagonal Born-Oppenheimer correction beyond the Hartree-Fock approximation

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CONVERGENCE OF NUMERICAL METHODS; ELECTRON ENERGY LEVELS; GROUND STATE; HAMILTONIANS; HARMONIC ANALYSIS; MOLECULAR VIBRATIONS; SPECTROSCOPIC ANALYSIS; WATER;

EID: 0037336612     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1540626     Document Type: Article
Times cited : (131)

References (42)
  • 16
    • 0012347557 scopus 로고    scopus 로고
    • note
    • 2), of the same order as the error from numerical differentiation.
  • 17
    • 0004094669 scopus 로고    scopus 로고
    • PSITECH, Inc., Watkinsville, GA 30677
    • T. D. Crawford, C. D. Sherrill, E. F. Valeev, et al., PSI 3.0, PSITECH, Inc., Watkinsville, GA 30677 (1999) http://vergil.chemistry.gatech.edu/psi/
    • (1999) PSI 3.0
    • Crawford, T.D.1    Sherrill, C.D.2    Valeev, E.F.3
  • 19
    • 0012289070 scopus 로고    scopus 로고
    • note
    • All computations were performed on the individual nodes of the IBM SP of the Center for Computational Molecular Science and Technology at Georgia Tech. Visual Age C + + 5.0.2 compiler was used to compile all involved computer programs. This compiler generates combined floating-point multiply-add (FMPA) instructions which do not conform strictly to the IEEE standard. Our limited testing showed no noticeable effect of such deviance from the IEEE standard; thus, to reduce computational effect, FPMA instructions were allowed.
  • 24
    • 0012347558 scopus 로고    scopus 로고
    • note
    • 2002 basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Databases, Version 7/29/02, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richard, Washington 99352, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under Contract DE-AC06-76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
  • 25
    • 15844376557 scopus 로고    scopus 로고
    • [Online]; version 2.3.1; [August 29]. National Institute of Standards and Technology, Gaithersburg, MD
    • J. S. Coursey, D. J. Schwab, and R. A. Dragoset, Atomic weights and isotopic compositions [Online] (2002), version 2.3.1, Available: http://physics.nist.gov/Comp/ [August 29]. National Institute of Standards and Technology, Gaithersburg, MD.
    • (2002) Atomic Weights and Isotopic Compositions
    • Coursey, J.S.1    Schwab, D.J.2    Dragoset, R.A.3
  • 40
    • 0012297080 scopus 로고    scopus 로고
    • note
    • The separation of increments to f″ into components is similar to that performed by Császár and Allen in their study of the effect of core correlation on spectroscopic constants (Ref. 42).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.