Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] abwb_v1_0.gz(12 Kbytes)|
|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_0|
Distribution 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|
|Keywords: Molecular physics, Quantum chemistry, Integral, Dipole integrals, Coulomb, Electronic continuum, Photoionization, Slater-type functions.|
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.
The integrals are evaluated numerically using a one-center expansion of Slater-type functions at the origin of the Coulomb function.
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.
The more Coulomb energies that are computed in a given run, the more time-efficient the overall integral program becomes.
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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