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  • 1
    Electronic Resource
    Electronic Resource
    Gaussian-1 theory of molecular energies for second-row compounds (1990)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 93 (1990), S. 2537-2545 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The Gaussian-1 theoretical procedure is extended and tested on compounds containing second-row atoms (Na–Cl). This is a composite procedure based on ab initio molecular orbital theory, utilizing large basis sets (including diffuse-sp, double-d, and f-polarization functions) and treating electron correlation by Møller–Plesset perturbation theory and by quadratic configuration interaction. Total atomization energies for a set of 24 species agree with accurate experimental data to an accuracy of better than 3 kcal/mol in most cases, SO2 being the notable exception. Similar agreement is achieved for ionization energies, electron affinities, and proton affinities. The method is used to assess experimental data for a number of other compounds having less accurate atomization energies.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.458892
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  • 2
    Electronic Resource
    Electronic Resource
    A small optimal complete active space (CAS) for multiconfigurational spin tensor electron propagator method (MCSTEP) ionization potentials: Application to methane, acetylene, ethylene, and ethane (1997)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 107 (1997), S. 5088-5093 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The multiconfigurational spin tensor electron propagator method (MCSTEP) is specifically designed to provide accurate determination of the low-lying principal vertical ionization potentials (IP's) and electron affinities (EA's) of atoms and molecules. In this paper we modify and extend our definition of an "optimal" small complete active space (CAS) for MCSTEP calculations. We then use MCSTEP to determine the vertical principal ionization potentials (IP's) below 19 eV of the small organic molecules methane, acetylene, ethylene, and ethane. The calculations are done using the standard Dunning-core-valence pVDZ and pVTZ basis sets. The results are compared with experiments as well as with some other forefront theoretical methods. The MCSTEP IP's are in very good to excellent agreement with experimental IP's. © 1997 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.474871
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    Paper (German National Licenses)
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