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II. Generator of atomic excited terms from angular considerations

✍ Scribed by J.J. Labarthe


Publisher
Elsevier Science
Year
1979
Tongue
English
Weight
586 KB
Volume
16
Category
Article
ISSN
0010-4655

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✦ Synopsis


Title of program: EXCGH fme structure, spin-orbit, dipole, second order, Slates determinants, Russell-Saunders Catalogue number: AAKV Nature of the physical problem Program obtainable from: CPC Program Library, Queen's The program generates the excited terms adaptedto the com-University of Belfast, N. Ireland (see application form in this putation of 2nd order values of the operators H (energy), E issue) (specific isotope shift), hyperfine structure (sC 2, C2, I, s), spin-orbit and dipole C1. It computes the angular part ofthe Computer: UNIVAC 1110; Installation: UniversitΓ© d'Orsay, energy matrix and various operators and edits the results in a France form suitable for Froese-Fischer's multiconfigurational Hartree-Fock program [1]. Operating system: UNIVAC 1110 EXEC 8 Method of solution Program language used: FORTRAN V, Determinantal states ofgiven Ms and ML values are used. Angular matrix elements are computed from the ck(lm, i'm') High speed storage required: 46 000 words coefficients [2]. In each excited configuration the basis formed of Slates determinants is reduced to a minimum No. of bits in a word: 36 number ofstates contributing to the 2nd order. Overlay structure: none Restrictions on the complexityof the problem nl shell with 1< 5. No. of magnetic tapes required: 2 (for output) Typical running time Other peripherals used: card reader, line printer For case 1 of test run 0.9 s, including the computation of the c" coefficients. For case 2 of test run 0.1 s. No. of cards in combined program and test deck: 4048 Unusual features of the program Card punching code: IBM 026 FORTRAN V instructions INCLUDE and PARAMETER, intrinsic functions FLD and DECODE.


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