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

✍ Scribed by Boris B. Stefanov; Jerzy Cioslowski

• Publisher: John Wiley and Sons
• Year: 1995
• Tongue: English
• Weight: 778 KB
• Volume: 16
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540161108

✦ Synopsis

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.