Programs in Physics & Physical Chemistry
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|Manuscript Title: Determination of momentum expectation values for polyatomic molecules.|
|Authors: J.M. Garcia de la Vega, B. Miguel|
|Program title: MOEXVA|
|Catalogue identifier: ADHJ_v1_0|
Distribution format: tar.gz
|Journal reference: Comput. Phys. Commun. 109(1998)34|
|Programming language: Fortran.|
|Operating system: Unix.|
|Keywords: Molecular physics, Structure, Momentum expectation, Values, Gtos molecular integrals, Momentum space, Representation.|
Nature of problem:
Determination of the powers of momentum expectation values for polyatomic molecules.
The computation of the powers of momentum expectation values is based on the analytical solutions of one- and two-centers momentum-space integrals using Gaussian-type functions.
The maximum l quantum number is limited to 5 (i.e. s, p, d, f, g and h-type GTO functions) for the use of Cartesian or spherical GTOs. The allowed maximum of number of atoms is 20 and that of primitive and contracted functions is 500.
This program has been prepared from the output of the molecular orbitals of the Gaussian 94 program. Different versions, in operation at the Universidad Autonoma de Madrid, that could be used for different programs on the electronic molecular structure, are available.
Depends on the size of the molecule and on the number of functions used. Usually the calculation takes a few CPU seconds on an ordinary workstation.
|||J. M. Garcia de la Vega, B. Miguel and G. Ramirez, J. Math. Chem. 21, 211 (1997).|
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