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  • 1
    Electronic Resource
    Electronic Resource
    Finite-field many-body perturbation theory IV. Basis set optimization in MBPT calculations of molecular properties. Molecular quadrupole moments (1983)
    Springer
    Theoretical chemistry accounts 63 (1983), S. 69-82 
    Details
    ISSN: 1432-2234
    Keywords: Finite-field many-body perturbation theory ; Basis sets ; Quadrupole moments ; Quadrupole polarizabilities ; H2 ; FH
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The choice of truncated basis sets and their optimization for MBPT calculations of molecular properties are discussed. It is pointed out that computing the correlation corrections to some kth order property by using the MBPT approach requires the knowledge of accurate perturbed orbitals through the kth order. Hence, it is argued that the basis set functions can be optimized with respect to the perturbed energies calculated within the coupled Hartree-Fock method. The proposed procedure is illustrated by MBPT calculations of quadrupole moments of H2 and FH. Additionally, also some estimates of the quadrupole polarizability tensor components for these molecules are obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00549156
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Polarized basis sets and the calculation of infrared intensities from nuclear electric shielding tensors (1985)
    Springer
    Theoretical chemistry accounts 68 (1985), S. 431-444 
    Details
    ISSN: 1432-2234
    Keywords: Basis sets ; Perturbation-dependent basis sets ; Polarized basis sets ; Hellmann-Feynman theorem ; Infrared intensities ; Molecular properties ; H2O
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The idea of the basis set polarization which follows from the known dependence of basis set functions on the perturbation strength is applied to the calculation of the dipole moment derivatives with respect to nuclear displacements. The differentiation of the dipole moment function is replaced by the straightforward evaluation of derivatives of the intramolecular electric field with respect to the external electric field strength. The method and its efficiency are illustrated by a series of calculations of the dipole moment derivatives for the water molecule. Already a polarized basis set of 26 CGTO's derived from the minimal CGTO basis set provides fairly reasonable results.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00527668
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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