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Harmonic Force Fields from Scaled SCF Calculations: Program ASYM40.

Hedberg1, Mills

  • 1Department of Chemistry, Oregon State University, Corvallis, Oregon, 97331

Journal of Molecular Spectroscopy
|August 10, 2000
PubMed
Summary
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The ASYM40 program refines theoretical molecular force fields using experimental data. It optimizes scale factors for ab initio calculations, proving useful for large molecules and limited spectroscopic data.

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Spectroscopy

Background:

  • Ab initio calculations provide molecular force fields but often require refinement.
  • Existing programs like ASYM20 offered empirical force field refinement.
  • Transforming Cartesian force constants to internal coordinates is crucial for analysis.

Purpose of the Study:

  • To present an extended version of the ASYM40 program for transforming and refining molecular force fields.
  • To enable optimization of theoretical force fields using experimental data via least-squares refinement.
  • To compare different refinement strategies for computational efficiency and accuracy.

Main Methods:

  • The ASYM40 program transforms Cartesian force constants from ab initio calculations into a force field in nonredundant internal coordinates.

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  • It allows for least-squares refinement of scale factors for theoretical force fields when experimental data are available.
  • The program retains the capability of refining empirical force fields to fit diverse experimental data.

    • Main Results:

    • Least-squares refinement of scale factors for an SCF calculated force field is effective, especially for large molecules where full calculations are impractical.
    • This scale factor refinement approach is also beneficial when limited spectroscopic data are available.
    • The ASYM40 program accepts ab initio force fields from various sources, enhancing its applicability.

    Conclusions:

    • The extended ASYM40 program provides a flexible and efficient tool for molecular force field refinement.
    • Refining scale factors of theoretical force fields is a practical approach for complex systems and limited data scenarios.
    • ASYM40 facilitates the integration of computational and experimental data in molecular studies.