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Manuscript Title: Dipole and overlap integrals between Slater-type functions and
continuum Coulomb functions. | ||

Authors: K.K. Docken, A.L. Ford | ||

Program title: ONEINT | ||

Catalogue identifier: ABWB_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 11(1976)49 | ||

Programming language: Fortran. | ||

Computer: CDC 6400. | ||

Operating system: SCOPE. | ||

RAM: 50K words | ||

Word size: 60 | ||

Peripherals: disc. | ||

Keywords: Molecular physics, Quantum chemistry, Integral, Dipole integrals, Coulomb, Electronic continuum, Photoionization, Slater-type functions. | ||

Classification: 16.10. | ||

Nature of problem:Two-center one-electron dipole and overlap integrals between Slater- type functions and Coulomb continuum functions can be useful in computing molecular photoionization cross-sections. The Slater functions are assumed to be centered on the nuclei, A and B, and the Coulomb function can be centered at nucleus A or any point between A and B. | ||

Solution method:The integrals are evaluated numerically using a one-center expansion of Slater-type functions at the origin of the Coulomb function. | ||

Restrictions:The maximum number of Slater-type functions is 50. Only one value of teh quantum numbers l and m for the Coulomb function is allowed, although up to 20 Coulomb energies can be calculated in a single run. | ||

Unusual features:The more Coulomb energies that are computed in a given run, the more time-efficient the overall integral program becomes. | ||

Running time:Compile time 7 seconds; one center expansion requires 10 s and for each Coulomb energy approximately 0.1 s per integral is required. |

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