STOP: a slater-type orbital package for molecular electronic structure determination. 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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References in zbMATH (referenced in 6 articles )
Showing results 1 to 6 of 6.
- Akdemir, Selda: Convergence of Slater-type orbitals in calculations of basic molecular integrals (2018)
- Avery, James Emil; Avery, John Scales: Molecular integrals for Slater type orbitals using Coulomb Sturmians (2014)
- Janes, Pete P.; Rendell, Alistair P.: Deterministic global optimization in ab-initio quantum chemistry (2013)
- Safouhi, Hassan; Berlu, Lilian: The Fourier transform method and the (S\overlineD) approach for the analytical and numerical treatment of multicenter overlap-like quantum similarity integrals (2006)
- Cesco, Juan C.; Pérez, Jorge E.; Denner, Claudia C.; Giubergia, Graciela O.; Rosso, Ana E.: Rational approximants to evaluate four-center electron repulsion integrals for (1s) hydrogen Slater type functions (2005)
- Berlu, Lilian; Safouhi, Hassan: An extremely efficient and rapid algorithm for numerical evaluation of three-centre nuclear attraction integrals over Slater-type functions (2003)