GRASP92

We describe a suite of programs for multiconfiguration or configuration-interaction relativistic atomic structure calculations with large configuration state function lists. Atomic orbitals are taken to be four-component spinors. Multiconfiguration self-consistent-field calculations are based on the Dirac-Coulomb Hamiltonian; at this level nuclei are assumed stationary and may be modelled either as point sources or as spherically-symmetric extended sources; in the latter case the radial variation has the form of the Fermi distribution function. Nuclear motional effects as well as the frequency-dependent transverse photon interaction may be included in configuration-interaction calculations. Oscillator strengths and radiative decay rates may be calculated. Programs are provided for the creation and manipulation of large configuration state function lists. Examples illustrate the use of the package for the prediction of atomic energy levels and transition properties. (Source: http://cpc.cs.qub.ac.uk/summaries/)


References in zbMATH (referenced in 21 articles , 1 standard article )

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  1. Hu, Feng; Wang, Chuangke; Yang, Jiamin; Jiang, Gang; Hao, Lianghuan: Multiconfiguration Dirac-Fock calculations of transition probabilities of some tungsten ions (2011)
  2. Saha, J.K.; Mukherjee, T.K.; Fritzsche, S.; Mukherjee, P.K.: The effect of a 2s vacancy on two-electron -one-photon lines: Relativistic approach (2009)
  3. Andrew, R.C.; Miller, H.G.: A comment on the presence of spurious states in finite basis approximations. A comment on “Numerical solution of the Dirac equation by a mapped Fourier grid method” by E. Ackad and M. Horbatsch (2008)
  4. Bogdanovich, P.; Rancova, O.: Quasirelativistic approach for ab initio study of highly charged ions (2008)
  5. Shi, Y.L.; Dong, C.Z.; Zhang, D.H.: Theoretical study of the $KLL$ dielectronic recombination for highly charged iodine ions (2008)
  6. Jönsson, P.; He, X.; Fischer, C.Froese; Grant, I.P.: The grasp2k relativistic atomic structure package (2007)
  7. Fischer, Charlotte Froese; Gaigalas, Gediminas; Ralchenko, Yuri: Some corrections to GRASP92 (2006)
  8. Nikkinen, J.; Fritzsche, S.; Heinäsmäki, S.: Revised and extended utilities for the ratip package (2006)
  9. Parpia, F.A.; Fischer, C.Froese; Grant, I.P.: GRASP92: a package for large-scale relativistic atomic structure calculations (2006)
  10. Mulye, Y. G.; Natarajan, L.: Systematic studies on the inter-combination lines of He-like to O-like argon (2004)
  11. Fritzsche, S.; Fischer, C.Froese; Gaigalas, G.: RELCI: A program for relativistic configuration interaction calculations (2002)
  12. Kondo, T.: GFACTOR2001: A program for relativistic atomic g-factor calculations (2002)
  13. Utsumi, Takayuki; Koga, James: Accurate numerical method for the solutions of the Schrödinger equation and the radial integrals based on the CIP method (2002)
  14. Utsumi, Takayuki; Koga, James: New numerical method for the solutions of the MCDF equations based on the CIP method (2002)
  15. Fritzsche, S.: UTILITIES for the RATIP package (2001)
  16. Gaigalas, Gediminas; Fritzsche, Stephan: Calculation of reduced coefficients and matrix elements in $jj$-coupling (2001)
  17. Gaigalas, Gediminas; Fritzsche, Stephan; Grant, Ian P.: Program to calculate pure angular momentum coefficients in $jj$-coupling (2001)
  18. Hibbert, A.: Charlotte Froese Fischer -- some personal reflections (2001)
  19. Karwowski, Jacek: Ian P. Grant, FRS -- a biographical note (2001)
  20. Matsuoka, Osamu; Watanabe, Yoshihiro: An atomic Dirac-Fock-Roothaan program (2001)

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