STOP: A slater-type orbital package for molecular electronic structure determination

✍ Scribed by A. Bouferguene; M. Fares; P. E. Hoggan

• Book ID: 102653180
• Publisher: John Wiley and Sons
• Year: 1996
• Tongue: English
• Weight: 677 KB
• Volume: 57
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1996)57:4<801::aid-qua27>3.0.co;2-0

✦ Synopsis

A general ab initio package using Slater-type atomic orbitals is presented. This package, called STOP, uses the onecenter 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 selfconsistent field level for the first time over a Slater-type orbital basis. Q 1996 John Wiley & Sons, Inc.

proach potentially offers the best prospects in view of its limitations which are purely related to calculation times currently improving with the advent of more powerful computers.

Ab initio calculations using the LCAO-MO [l] strategy are strongly dependent on the choice of basis functions [2, 31 for the reliability of the elec-