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  • 1
    Electronic Resource
    Electronic Resource
    On the use of bond functions in molecular calculations (1993)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 98 (1993), S. 2481-2483 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The effect of bond functions and the related problems are studied by performing the fourth-order Møller–Plesset perturbation calculations for the dissociation energy of the ground state F2 molecule, using a series of basis sets systematically extended with polarization functions and bond functions. The results show the usefulness of bond functions if the basis set superposition errors (BSSE) are corrected by the counterpoise method. A new interpretation of BSSE effect and the counterpoise method is given.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.464179
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