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Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields

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Abstract

Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.

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Authors and Affiliations

  1. Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119899, Russian Federation; panchenk@physch.chem.msu.su

    Yurii N. Panchenko

  2. Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University, Moscow, 119899, Russian Federation

    Nikolai F. Stepanov

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  1. Yurii N. Panchenko
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  2. Nikolai F. Stepanov
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Correspondence to Yurii N. Panchenko.

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Panchenko, Y.N., Stepanov, N.F. Some Aspects of the Implementation of Scaling Quantum Mechanical Molecular Force Fields. Structural Chemistry 15, 95–101 (2004). https://doi.org/10.1023/B:STUC.0000011244.54334.b6

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