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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). Lines of Code: 50,000+ FORTRAN 77 (IBM RS/6000) |