ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A commercial computer algebra program, Mathematica, is used to generate the C matrix that characterizes our implementation of the Löwdin α-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.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560410511