GRASP92: a package for large-scale relativistic atomic structure calculations

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.

[1]  Mohanty,et al.  Relativistic basis-set calculations for atoms with Fermi nuclei. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[2]  I. Grant.  Relativistic atomic structure calculations , 1979 .

[3]  M. Klapisch,et al.  NJGRAF — An efficient program for calculation of general recoupling coefficients by graphical analysis, compatible with NJSYM , 1988 .

[4]  Charles L. Lawson,et al.  Basic Linear Algebra Subprograms for Fortran Usage , 1979, TOMS.

[5]  Ming Li,et al.  Parallelism analysis and optimization in SPEFY, a programming environment , 1994 .

[6]  Charlotte Froese Fischer,et al.  General Hartree-Fock program , 1987 .

[7]  Jack J. Dongarra,et al.  A set of level 3 basic linear algebra subprograms , 1990, TOMS.

[8]  Stephen Wilson,et al.  Methods in Computational Chemistry , 1987 .

[9]  L. Wayne Fullerton,et al.  Accurate and Efficient Methods for the Evaluation of Vacuum Polarization Potentials of Order Z alpha and Z alpha**2 , 1976 .

[10]  Jack J. Dongarra,et al.  Algorithm 656: an extended set of basic linear algebra subprograms: model implementation and test programs , 1988, TOMS.

[11]  Godone,et al.  Lifetime measurement of the Mg I intercombination line. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[12]  Ernest R. Davidson,et al.  Super-matrix methods , 1989 .

[13]  C. Fischer.  Convergence studies of MCHF calculations for Be and Li , 1993 .

[14]  J. Bearden,et al.  Atomic energy levels , 1965 .

[15]  E. Davidson.  The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices , 1975 .

[16]  Charlotte Froese Fischer,et al.  A general multi-configuration Hartree-Fock program , 1984 .

[17]  C. Fischer,et al.  A general program for computing angular integrals of the Breit-Pauli Hamiltonian , 1991 .

[18]  W. Parkinson,et al.  Laser-excitation technique for the measurement of absolute transition probabilities of weak atomic lines , 1982 .

[19]  Jack J. Dongarra,et al.  Algorithm 679: A set of level 3 basic linear algebra subprograms: model implementation and test programs , 1990, TOMS.

[20]  I. P. Grant,et al.  Breit interaction in multi-configuration relativistic atomic calculations , 1976 .

[21]  Y. Ishikawa,et al.  Open-shell relativistic coupled-cluster method with Dirac-Fock-Breit wave functions: Energies of the gold atom and its cation. , 1994, Physical review. A, Atomic, molecular, and optical physics.

[22]  F. Parpia,et al.  A program for generating complete active spaces for relativistic atomic structure calculations , 1993 .

[23]  C. Fischer.  A multi-configuration Hartree-Fock program , 1984 .

[24]  Fischer,et al.  Large-scale multiconfiguration Dirac-Fock calculations of hyperfine interaction constants for nd2 levels of Sc+ and Y+ , 1995, Physical Review A. Atomic, Molecular, and Optical Physics.

[25]  K. Dyall.  Transform: A program to calculate transformations between various jj and LS coupling schemes , 1986 .

[26]  E. Davidson,et al.  Improved Algorithms for the Lowest Few Eigenvalues and Associated Eigenvectors of Large Matrices , 1992 .

[27]  F. Parpia,et al.  Accurate Dirac-Coulomb energies for the ground states of helium-like atoms , 1990 .

[28]  C. Fischer,et al.  A program to generate configuration-state lists , 1991 .

[29]  A. Stathopoulos,et al.  A Davidson program for finding a few selected extreme eigenpairs of a large, sparse, real, symmetric matrix , 1994 .

[30]  C. Fischer,et al.  A program for performing angular integrations for transition operators , 1991 .

[31]  G. Soff,et al.  The lamb shift in hydrogen-like atoms, 1 ⩽ Z ⩽ 110 , 1985 .

[32]  C. Fischer,et al.  Programs for computing LS and LSJ transitions from MCHF wave functions , 1991 .

[33]  Jack J. Dongarra,et al.  An extended set of FORTRAN basic linear algebra subprograms , 1988, TOMS.

[34]  C. Fischer.  MCHF atomic-structure package: support libraries and utilities , 1991 .

[35]  J. B. Mann,et al.  Breit Interaction in Multielectron Atoms , 1971 .

[36]  R. C. Weast.  CRC Handbook of Chemistry and Physics , 1973 .

[37]  C. Fischer.  A configuration interaction program , 1991 .

[38]  F. A. Parpia,et al.  GRASP: A general-purpose relativistic atomic structure program , 1989 .

[39]  Cai,et al.  Large-scale relativistic correlation calculations: Levels of Pr+3. , 1992, Physical review letters.

[40]  C. Fischer,et al.  A general program for computing angular integrals of the non-relativistic Hamiltonian with non-orthogonal orbitals , 1991 .