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  • 1
    Electronic Resource
    Electronic Resource
    Calculation in k space of integrals arising in the theory of Van der Waals forces. II. Formulas for arbitrary atoms (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 24 (1983), S. 633-649 
    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: Basic integrals arising in the momentum space formulation of the van der Waals forces are derived for arbitrary two atoms. These integrals are essentially the matrix elements of the Fourier transformed Coulomb operator and the Fourier transformed square of the Coulomb operator between any two Slater orbitals. The derivation is completely analytic and the results are expressed as finite series expansions in terms of auxiliary integrals. Recursion relations among the auxiliary integrals are developed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560240610
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  • 2
    Electronic Resource
    Electronic Resource
    Erratum (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 89-90 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340111
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  • 3
    Electronic Resource
    Electronic Resource
    Spin and charge densities from Hiller-Sucher-Feinberg identities. Test calculations for He, B, C, N, O, and F atoms and H2O, N2, and CH3 molecules (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 195-197 
    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
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340212
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  • 4
    Electronic Resource
    Electronic Resource
    Charge density by the use of the hiller-sucher-feinberg identity. Perturbative corrections and configuration interaction effects (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 36 (1989), S. 213-223 
    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: Configuration interaction (CI) calculations are carried out for He atom and H2, LiH, and BH molecules in order to obtain the value of the charge density at the nucleus by the use of the Hiller-Sucher-Feinberg (HSF) identity. The HSF density also can be calculated with the double perturbation theory based on the Møller-Plesset-type theory and also on the Epstein-Nesbet type. It is found that each value of the HSF density for these perturbative corrections is very similar to the corresponding value by the CI with single- and double-electron excitations. Especially for the He atom, the HSF density value by the full-CI wave function coincides with the exact value of the charge density in three significant figures. The electron correlation effects are found to be small but cannot be ignored in the HSF density. It can be shown that the superiority of the HSF density over the usual delta-function-type density is excellently confirmed.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560360306
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  • 5
    Electronic Resource
    Electronic Resource
    Molecular integrals arising in the linear response theory of van der waals forcesPartly presented at the Eighth Canadian Symposium on Theoretical Chemistry, Dalhousie University, Halifax, Nova Scotia, Canada, August 10, 1983. (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 535-559 
    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: General formulas are derived for molecular integrals which arise in the linear-response theory when it is applied to the van der Waals interactions between molecules. These integrals are essentially the matrix elements of the Fourier transformed double Coulomb operator between any Cartesian Gaussians. The computational aspects of these formulas are also discussed.
    Additional Material: 5 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260411
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  • 6
    Electronic Resource
    Electronic Resource
    Molecular integrals arising in the use of the Hiller-Sucher-Feinberg-Harriman identity for describing the Fermi-contact interaction (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 28 (1985), S. 349-373 
    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: General formulas have been derived for molecular integrals arising in the use of the identity derived by Harriman for describing the Fermi-contact interaction in a molecule. Computational aspects are discussed and numerical examples are shown for several sets of the usual Cartesian Gaussian-type orbitals.
    Additional Material: 13 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560280304
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  • 7
    Electronic Resource
    Electronic Resource
    Spin and charge densities from Hiller-Sucher-Feinberg identities. Test calculations for He, B, C, N, O, and F atoms and H2O, N2, and CH3 molecules (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 543-562 
    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: Spin and charge densities for several atoms and molecules can be calculated by the use of the Hiller-Sucher-Feinberg identities in the Hartree-Fock (HF) or the unrestricted Hartree-Fock (UHF) level with Gaussian basis sets. Previously presented formulas for the necessary integrals are improved for rapid computations when the d-type Gaussian functions are added to the basis set. For charge density, a reliable description is obtained even for the HF or the UHF wave function, despite the use of the noncusp basis functions. The lack of the cusp in the Gaussian functions can be overcome also for spin density.
    Additional Material: 12 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560300407
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  • 8
    Electronic Resource
    Electronic Resource
    ACE algorithm for the rapid evaluation of the electron-repulsion integral over Gaussian-type orbitals (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 59 (1996), S. 209-218 
    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 new series of general formulas to evaluate the electron-repulsion integral (ERI) can be derived from modifying the Gauss-Rys quadrature formula. These named as “accompanying coordinate expansion (ACE) formulas” are capable of evaluating very fast ERIs, especially for contracted Gaussian-type orbitals (GTOs). According to the degree of the contraction of GTOs, the optimum formula can be selected among these ACEs. Numerical examples are shown for (ps|ps) and (pp|pp) ERIs as typical examples. It is found that the present ACE algorithm is numerically stable and is most efficient among all algorithms in the literature in the floating-point-operation (FLOP) count for all varieties of the degree of contraction. © 1996 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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  • 9
    Electronic Resource
    Electronic Resource
    Rapid algorithm for computing the electron repulsion integral over higher order Gaussian-type orbitals: Accompanying coordinate expansion method (1998)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 19 (1998), S. 923-934 
    Details
    ISSN: 0192-8651
    Keywords: molecular integral ; electron repulsion integral ; rapid algorithm ; accompanying coordinate expansion method ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: A general algorithm for rapidly computing the electron repulsion integral (ERI) is derived for the ACE-b3k3 formula, which has been derived previously. [K. Ishida, Int. J. Quantum Chem., 59, 209 (1996)]. A computer program code that is universal for all types of Gaussian-type orbitals (GTOs) up to h-type can be constructed by the use of this general algorithm. It is confirmed that the ACE-b3k3 algorithm is numerically very stable even for higher order GTOs. It is found that, in a floating-point-operation (FLOP) count assessment, the ACE-b3k3 algorithm is the fastest among all methods available in the literature for (dd|dd), (ff|ff), (gg|gg), and (hh|hh) ERIs when the degree of contraction of the GTO is high.   © 1998 John Wiley & Sons, Inc.   J Comput Chem 19: 923-934, 1998
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
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