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Manuscript Title: GFACTOR2001: a program for relativistic atomic g-factor calculations.
Authors: T. Kondo
Program title: GFACTOR2001
Catalogue identifier: ADPY_v1_0
Distribution format: tar.gz
Journal reference: Comput. Phys. Commun. 146(2002)261
Programming language: Fortran.
Computer: DEC ALPHA station 233.
Operating system: UNIX 4.0a.
Word size: 64
Peripherals: disc.
Keywords: Lande g factor, Reduced matrix element, Multiconfiguration Dirac-Fock method, Configuration interaction, Atomic physics, Structure.
Classification: 2.1.

Subprograms used:
Cat Id Title Reference
ADCU_v1_0 GRASP92 CPC 94(1996)249

Nature of problem:
Prediction of Lande g factor using a 'fully relativistic' approach.

Solution method:
The state of the electron cloud is assumed to be given by a wavefunction of the form |GammaJ P J MJ > = Sigmar cr|gammaJ P J MJ>, where J and MJ are the total angular momentum and magnetic quantum number, P is the parity quantum number and GammaJ is other quantum number required to completely specify the atomic state, respectively. The configuration state functions |gammaJ P J MJ> are constructed from linear combination of Slater determinants of four-component spin-orbitals. Evaluation of the reduced matrix element between configuration state function is performed using a program originally written by Pyper, Grant and Beatham [1], where angular recoupling programs are reduced to calculation of matrix elements which involve a single particle only. In the present implementation of the latter program, the angular recoupling coefficients required are computed using the NJGRAF package of Bar-Shalom and Klapisch [2].

The complexity of the cases that can be handled is entirely determined by the GRASP92 [3] package used for the generation of the electronic wavefunctions.

[1] N.C. Pyper, I.P. Grant, N. Beatham, Comput. Phys. Commun. 15 (1978) 387.
[2] A. Bar-Shalom, M. Klapisch, Comput. Phys. Commun. 50 (1988) 375.
[3] F.A. Parpia, C. Froese Fischer, I.P. Grant, Comput. Phys. Commun. 94 (1996) 249.