An efficient approach to calculation of zero-flux atomic surfaces and generation of atomic integration data

Authors

  • Boris B. Stefanov,

    1. Supercomputer Computations Research Institute and Department of Chemistry, Florida State University, Tallahassee, Florida 32306-3006
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  • Jerzy Cioslowski

    Corresponding author
    1. Supercomputer Computations Research Institute and Department of Chemistry, Florida State University, Tallahassee, Florida 32306-3006
    • Supercomputer Computations Research Institute and Department of Chemistry, Florida State University, Tallahassee, Florida 32306-3006
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Abstract

A new robust method for variational determination of atomic zero-flux surfaces is presented. The zero-flux surface sheets are expressed in terms of variational trial functions in prolate spheroidal coordinates. The trial functions are optimized with a Newton procedure to satisfy the zero-flux condition on a grid. The data required for radial integrations are generated by an adaptive quadrature procedure that employs model electron densities and utilizes an original third-order algorithm for linear search. Results of test calculations involving variational determination of atomic surfaces are presented for a representative set of 20 molecules. The new approach is both less time consuming and substantially more accurate than the previously published algorithms. © 1995 John Wiley & Sons, Inc.

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