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237. GAUSFIT: Gaussian Fit to Slater Orbitals
by Richard E. Stanton and Michael Herman, Department of
Chemistry, Canisius College, Buffalo, New York 14208
This program provides a fast, optimum Gaussian fit to
the radial factor of a single Slater-type orbital (STO)
or an arbitrary linear combination of as many as ten
STOs at fixed angular momentum. It is applicable to s,
p or d orbitals.
The optimum fit is defined by a minimization of a
variance criterion that does not include normalization
constraints. The user has the option of varying both
the linear and exponential coefficients of the
Gaussian-type orbitals (GTOs) in the fitting function
or of varying the linear coefficients alone.
The quality of the Gaussian fit can be judged partially
from the magnitude of the variance. The program
includes two additional quality tests on an optional
basis. The first is a point comparison of the Slater
function and its Gaussian fit; the second compares the
values of two-center integrals (angular momentum
effects included) for the two functions at a series of
internuclear distances.
The comparisons can be carried out at radii and
internuclear distances specified by the user or at the
default distances: 0.0, 0.1, 0.2,..., 0.5, 1.0, 1.5,
2.0, 2.5, 3.0, 4.0, 5.0 Bohrs.
FORTRAN IV
Lines of Code: 914
Recommended Citation: R. E. Stanton and M. Herman,
QCPE 11, 237 (1973).
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