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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio molecular calculations with pseudopotentials: Higher quality calculations on Li2, LiH, and BeH2 (1982)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 22 (1982), S. 421-427 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: New psudopotentials of higher quality have been used in ab initio molecular calculations. Simple molecular systems like Li2, LiH, and BeH2 have been investigated with varying basis sets. Energy, geometrical parameters, and dipole moments have been determined. The convergence properties of the various quantities have been investigated. They show characteristic behavior, e.g., stationary value for the energy where such behavior may be expected.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560220217
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