Elsevier Science Home
Computer Physics Communications Program Library
Full text online from Science Direct
Programs in Physics & Physical Chemistry
CPC Home

[Licence| Download | New Version Template] adok_v1_0.gz(21 Kbytes)
Manuscript Title: An atomic Dirac-Fock-Roothaan program.
Authors: O. Matsuoka, Y. Watanabe
Program title: DFRATOM
Catalogue identifier: ADOK_v1_0
Distribution format: gz
Journal reference: Comput. Phys. Commun. 139(2001)218
Programming language: Fortran.
Computer: FUJITSU S-7/300U.
Operating system: Solaris 2.5.1.
RAM: 26M words
Word size: 32
Peripherals: disc.
Keywords: Atomic physics, Dirac-Fock-Roothaan method, Gaussian-type function, Average energy of configurations, Point-charge nucleus, Uniformly charged sphere nucleus, Gaussian-charge distribution nucleus, Relativistic effect, Structure.
Classification: 2.1.

Nature of problem:
The Dirac-Fock-Roothaan equations for 4-component atomic orbitals are solved using Gaussian-type basis functions. The program provides atomic total energies, orbital energies, and radial expectation values as well as atomic self-consistent-field orbitals.

Solution method:
The self-consistent-field equations for an atom in the generalized average energy of configurations [1] are set up and solved following one of author's method [2]. The Gaussian-type basis functions are employed to express the 4-component atomic orbitals. The strict kinetic balance scheme [3] is adopted between the large and the small component primitive Gaussians.

Restrictions:
The present version of the program can handle up to seven symmetry species and one open-shell of the highest orbital energy for each symmetry species.

Running time:
Three test examples took 0.7 s (carbon), 57 s (iodine), and 106 s (uranium), respectively.

References:
[1] J.P. Desclaux, C.M. Moser, V. Verhaegen, J. Phys. B 4 (1971) 296.
[2] O. Matsuoka, J. Phys. Soc. Jpn. 51 (1982) 2263.
[3] R.E. Stanton, S. Havriliak, J. Chem. Phys. 81 (1984) 1910.