Exact formulas and their evaluation for Slater-type-orbital overlap integrals with large quantum numbers
- 1 February 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 35 (4) , 1923-1926
- https://doi.org/10.1103/physreva.35.1923
Abstract
Using the Löwdin α-function method with a computer-generated C-matrix associated with a displaced Slater-type orbital, an exact closed formula as well as a Taylor series with exact coefficients is produced for the overlap integral over two 7gγ orbitals. It is shown how ten-decimal-digit accuracy is achieved throughout the entire range of parameter values. A noteworthy development is the great simplification of this overlap formula made possible by factoring out (1-t by means of computer algebra.
Keywords
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