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667.STOP!: A Slater-Type Orbital Package
by A. Bouferguène and P. E. Hoggan, URA CNRS 0414
"Catalyse et Spectrochimie," ISMRA-Université, 14050 Caen,
France.
STOP! is a generalized Slater-Type Orbital package
at the ab initio level. The current release permits SCF
calculation of electronic structures for general molecules
containing the elements hydrogen through radon. The package
permits such calculations over a Slater-type-orbital basis
for the first time.
The mono- and bi-electron one-, two-, three- and
four-center integrals have been evaluated according to a
two-range one-center expansion after a suitable integral
transformation (ref. l). The three- and four-center
integrals are labeled according to the possible combinations
to give real spherical harmonics calculated with an
efficient. The integral transform was made possible with
the Axion computer's algebra system.
Several examples of numerical results are presented
inducing isomerisations and tautomerisations which
illustrate the chemical accuracy of the wavefunctions. The
physisorption of ozone on a silica surface and other
applications to adsorption and heterogeneous catalysis are
made with the help of the GREEN molecular interactions
package (ref. 2).
NOTE: In order to make use of this system, you will
need an IBM RS/6000 workstation because this system makes
extensive use of the IBM ESSL library.
References:
1. Ahmed Bouferguène, Ph.D. (1992).
2. Philip Hoggan et al., J. Mol. Struct., 320 (1994 ),
p. 49 ( plus references therein).
Lines of Code: 50,000+
FORTRAN 77 (IBM RS/6000)
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