Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] acyu_v1_0.gz(8 Kbytes)|
|Manuscript Title: An integral package for one-centre integrals over Slater-Transform- Preuss functions.|
|Authors: E. Yurtsever|
|Program title: STP|
|Catalogue identifier: ACYU_v1_0|
Distribution 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.
The integrals are evaluated using special and general types of hypergeometric functions or a modified Gauss quadrature is employed.
To include functions with angular quantum number higher than 2 the appropriate Condon-Shortley coefficients should be added.
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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