Programs in Physics & Physical Chemistry
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|Manuscript Title: Automatic generation of analytical matrix elements for electron-atom scattering.|
|Authors: E.J. Mansky, M.R. Flannery|
|Program title: Vij|
|Catalogue identifier: ADAX_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 88(1995)278|
|Programming language: Fortran.|
|Computer: IBM RS/6000 model 520.|
|Operating system: AIX 3.1.7, HP-UX 8.07, 9.01.|
|RAM: 4K words|
|Word size: 32|
|Keywords: Atomic physics, Scattering, Electron, Interaction matrix Elements, Inelastic, Analytical electron-atom, Matrix elements, Hartree-fock, Frozen-core, Wave functions.|
|Classification: 2.4, 2.7.|
Nature of problem:
Generation of individual or complete sets of analytical interaction matrix elements for use in electron-atom scattering codes.
The core of the present program is a generalization of a hydrogenic interaction matrix elements code of Jamieson  which has been extended to deal with both electron-hydrogen and electron-helium interaction matrix elements. In the case of He, the Hartree-Fock frozen-core wavefunctions of Cohen and McEachran and co-workers [2,3] are used in the representation of the Slater form of the two-electron wavefunctions required in the matrix element calculation.
There are no limits on the number of individual matrix elements which be generated at a given time. In generating complete sets of matrix elements the program is limited to orbitals with principal quantum number n<=6. The restriction n<=6 can be relaxed for H, but cannot at present be relaxed for He due to the use of the frozen-core Hartree-Fock wavefunctions [2,3].
between 4 and 24 seconds
|||M.J. Jamieson, Comp. Phys. Commun. 1(1970)437.|
|||M. Cohen and R.P. McEachran, Proc. Phys. Soc. 92(1967)37.|
|||R.P. McEachran and M. Cohen, J. Phys. B: At. Mol. Phys. 2(1969)1271.|
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