Programs in Physics & Physical Chemistry
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|Manuscript Title: SMS92: a program for relativistic isotope shift calculations.|
|Authors: P. Jonsson, C.F. Fischer|
|Program title: SMS92|
|Catalogue identifier: ADEK_v1_0|
Distribution format: gz
|Journal reference: Comput. Phys. Commun. 100(1997)81|
|Programming language: Fortran.|
|Computer: IBM RS/6000-530.|
|Operating system: IBM AIX 3.2.5+.|
|Word size: 32|
|Keywords: Atomic physics, Structure, Isotope shift, Normal and specific, Mass shift, Volume shift, Electron density at the, Nucleus, Multiconfiguration, Dirac-fock, Configuration, Interaction.|
Nature of problem:
Prediction of level and transition isotope shifts in atoms using four- component relativistic wavefunctions.
The nuclear motion and volume effects are treated in first order perturbation theory. Taking the zero-order wavefunction in terms of a configuration state expansion |Gamma P J MJ> = Sigmar cr|gammar P J MJ>, where P, J and MJ are, respectively, the parity and angular quantum numbers, the electron density at the nucleus and the normal and specific mass shift parameters may generally be expressed as Sigmars cr cs (gammar P J MJ|O|gammas P J MJ>, where O is the relevant operator. If the zero-order wavefunction has been obtained from a relativistic self consistent field calculation using the RSCF92 program of the GRASP92 package , the angular coefficients needed for evaluating the matrix elements (gammar P J MJ|O|gammas P J MJ> are read from the grasp92.mcp files. In the other case, if the zero-order wavefunction has been obtained from a relativistic configuration interaction calculation using the RCI92 program, all the angular coefficients are recalculated using routines from the GRASP92 package.
The complexity of the cases that can be handled is entirely determined by the GRASP92 package  used for the generation of the electronic wavefunctions.
|||F.A. Parpis, C.F. Fischer and I.P. Grant, Comput. Phys. Commun. 94(1996)249.|
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