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Molecular electronic density fitting using elementary Jacobi rotations under atomic shell approximation

Amat1, Carbo-Dorca

  • 1Institute of Computational Chemistry, University of Girona, Catalonia, Spain.

Journal of Chemical Information and Computer Sciences
|October 25, 2000
PubMed
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Accurate electron density fitting is crucial for quantum similarity studies. This research applies the atomic shell approximation (ASA) and elementary Jacobi rotations (EJR) to molecular systems, improving upon promolecular methods for better property prediction.

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Theoretical Chemistry

Background:

  • Fitted electron density functions are essential for quantum similarity studies (QSM).
  • The atomic shell approximation (ASA) accurately fits electron density using positive definite linear combinations of spherical functions.
  • The elementary Jacobi rotations (EJR) algorithm provides an efficient method for electron density fitting.

Purpose of the Study:

  • To apply the ASA fitting methodology to molecular systems, moving beyond promolecular approximations.
  • To demonstrate the feasibility of fitting ASA-type functions to ab initio molecular electron density starting from promolecular ASA density.
  • To compare promolecular and molecular ASA density functions for various molecules.

Main Methods:

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  • Utilizing the atomic shell approximation (ASA) for electron density fitting.
  • Employing the elementary Jacobi rotations (EJR) algorithm for efficient fitting procedures.
  • Applying the fitting methodology to molecular systems, starting with promolecular densities.

    • Main Results:

    • The study presents a comparative analysis of promolecular and molecular ASA density functions for a diverse set of molecules.
    • The fitted 6-311G atomic basis set was used in the comparative study.
    • Application examples illustrating the utility of the fitted molecular densities are discussed.

    Conclusions:

    • The ASA fitting methodology, enhanced by EJR, can be effectively applied to molecular electron densities.
    • This approach offers a more accurate representation of molecular electron density than promolecular methods, crucial for properties like electrostatic potentials.
    • The findings support the use of fitted molecular ASA density functions in advanced quantum similarity and QSPR studies.