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  • 1
    Electronic Resource
    Electronic Resource
    Excited state properties utilizing effective core potentials (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 539-545 
    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: Effective core potentials are utilized in conjunction with polarization propagator calculations of excited state properties. The propagator method employed is based on an antisymmetrized geminal power wave function as the reference state. Calculations are presented on the low-lying excited states of HF and NaH. All-electron and valence-electron results are compared for HF. The choice of basis set is found to be very important for obtaining good results.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560320753
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    The antisymmetrized geminal power approximation to the excitation propagator (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 769-780 
    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: A consistent propagator approximation, denoted as the excitation propagator, is introduced. This propagator describes excitations between N-particle states and its approximation has properties required of consistent random phase approximation schemes. Several properties of this propagator are explored when based on a generalized antisymmetrized geminal power wavefunction. How singularities in the metric occur and how to remove them is discussed in detail. The excitation propagator is also contrasted with the principal (polarization) propagator.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270611
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Semiempirical calculation of the hyperpolarizabilities of polyenes (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 791-798 
    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: Semiempirical finite-field methods based on the MNDO, AM1, and PM3 Hamiltonians are employed to study the hyperpolarizability of polyenes {H(C2H2)nH, n = 2, 20}. These results are compared with ab initio results. Also of interest is the large n behavior and methods to extract a value per subunit are explored.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560382477
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Calculation of the nonlinear optical properties of molecules (1990)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 11 (1990), S. 82-87 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A finite-field method for the calculation of polarizabilities and hyperpolarizabilities is developed based on both an energy expansion and a dipole moment expansion. This procedure is implemented in the MOPAC semiempirical program. Values and components of the dipole moment (μ), polarizability (α), first hyperpolarizability (β), and second hyperpolarizability (γ) are calculated as an extension of the usual MOPAC run. Applications to benzene and substituted benzenes are shown as test cases utilizing both MNDO and AM1 Hamiltonians.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540110110
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    Paper (German National Licenses)
    Fulltext
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