Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: An integral package for one-centre integrals over Slater-Transform-
Preuss functions. | ||

Authors: E. Yurtsever | ||

Program title: STP | ||

Catalogue identifier: ACYU_v1_0Distribution format: gz | ||

Journal reference: Comput. Phys. Commun. 16(1978)65 | ||

Programming language: Fortran. | ||

Computer: TR 440. | ||

Operating system: BS3. | ||

RAM: 32K words | ||

Word size: 48 | ||

Keywords: Atomic physics, Molecular physics, Quantum chemistry, Slater-transform-preuss Function, Two-electron, One-electron, Hypergeometric function, Integral. | ||

Classification: 2.7, 16.10. | ||

Nature of problem:One-center, one- and two-electron integrals over STP functions are calculated to obtain the atomic wavefunctions to be used in quantum mechanical calculations. | ||

Solution method:The integrals are evaluated using special and general types of hypergeometric functions or a modified Gauss quadrature is employed. | ||

Restrictions:To include functions with angular quantum number higher than 2 the appropriate Condon-Shortley coefficients should be added. | ||

Running time:Compilation time is 10 s, execution times depend on the types of functions used and the number of integrals calculated. A single-zeta type calculation of a second row atom including SCF iterations is 1 s. |

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