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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_0Distribution 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]. | ||

Restrictions: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. | ||

References: | ||

[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. |

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