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Lwdin Alpha-Function, Overlap Integral, and Computer Algebra

H. Jones
Journal / Anthology

International Journal of Quantum Chemistry
Year: 1992
Volume: 41
Page range: 749-754

A commercial computer algebra program, Mathematica, is used to generate the C matrix that characterizes our implementation of the Lwdin alpha-function method as applied to Slater-type orbitals. An example of a two-center overlap integral is done to show how the arbitrary precision capability of Mathematica can overcome severe cancellation errors encountered with programming in FORTRAN. This strategy is capable of being generalized to other multicenter molecular integrals. Mathematica programs are included.

*Science > Physics > Quantum Physics

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