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  • 1
    Electronic Resource
    Electronic Resource
    Combined bond-polarization basis sets for accurate determination of dissociation energies (1989)
    Springer
    Theoretical chemistry accounts 76 (1989), S. 195-209 
    Details
    ISSN: 1432-2234
    Keywords: Basis set ; Basis set superposition error (BSSE) ; Bond functions ; Site-site function counterpoise (SSFC) ; Pairwise additive function counterpoise (PAFC) ; Successive reaction counterpoise (SRCP)
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Summary The effect of bond functions on the basis set superposition error (BSSE) is investigated at both SCF (self consistent field) and correlated levels for a number of basis sets using the pairwise additive function counterpoise (PAFC), the site-site function counterpoise (SSFC), and the newly proposed successive reaction counterpoise method (SRCP). BSSEs using bond functions are shown to be roughly twice those without bond functions, whereas the latter may still be quite sizeable. The addition of f functions dramatically decreases the bond function BSSE. The results obtained support the empirical decision in our earlier papers to neglect BSSE altogether.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527473
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  • 2
    Electronic Resource
    Electronic Resource
    Ab initio spectroscopy and thermochemistry of the BN molecule (1991)
    Springer
    The European physical journal 21 (1991), S. 47-55 
    Details
    ISSN: 1434-6079
    Keywords: 05.70.Ce ; 31.20.Tz ; 36.40. + d
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The lowest1Σ+ and3Π states of the BN molecule have been studied using the quadratic configuration interaction method and (spdf) basis sets. The lowest1Σ+ and3Π states lie extremely closely (T e≈100 cm−1) together; it is not clear which is the ground state. The very small separation should form a useful benchmark for basis sets and electron correlation methods. The dissociation energyD 0 is computed to be 103.9±2 kcal/mol. A self-consistent set of spectroscopic constants is derived from a combination of ab initio and experimental data. JANAF-style thermodynamic functions in the range 100–6000 K, including anharmonic, rovibrational coupling, centrifugal stretching, and spin-orbit coupling effects are computed using direct numerical summation over the 25 lowest electronic states. A modified procedure for the latter is outlined that reduces computer time by one or two orders of magnitude without compromise in accuracy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01426617
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    Paper (German National Licenses)
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