Abstract
A general ab initio package using Slater-type atomic orbitals is presented. This package, called STOP, uses the one-center two-range expansion method to evaluate the multicenter electronic integrals. Thoroughly optimized numerical techniques, in particular, convergence accelerators and suitable Gauss quadratures, are used in the algorithms which provide accurate numerical values for all these integrals. STOP thus provides wavefunctions for general molecular structures at the self-consistent field level for the first time over a Slater-type orbital basis. © 1996 John Wiley & Sons, Inc.
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