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  • Computational Chemistry and Molecular Modeling  (3)
  • 1
    Electronic Resource
    Electronic Resource
    A measure of the error in wave functions (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 505-507 
    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: The quantity ∊ = (Φ||(H - E)Φ|) gives a measure of the error in the approximate solution, Φ (with corresponding energy expectation value E), to an eigenfunction of the Hamiltonian operator H of the system under consideration; this quantity vanishes for the exact function ψ. In a percentage scale (with 0% error for the exact function and 100% for a reference, approximate function), the error of Φ may be expressed as 100(∊/∊r), where ∊r corresponds to the reference function (e.g., obtained with a minimal basis set). This approach eliminates the need of knowing beforehand the exact solution in order to have an estimate of the error of an approximate solution.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340603
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Molecular associations: Values of the expansion parameters for new classes of atoms (1984)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 5 (1984), S. 261-262 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540050309
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    A semiempirical formulation for the study of molecular interactions (1982)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 3 (1982), S. 329-334 
    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: The coefficients of a 1/R expansion (containing long-range electrostatic interaction, medium-range electrostatic-induced dipole attraction, short-range dispersive attraction, and very short overlap interaction terms) have been determined, within a semiempirical approach, from the results of a priori calculations. The formulation has been applied to the study of the stable conformations of benzene complexes.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540030307
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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