PROGRAM SUMMARY
Title of program:
DFRATOM
Catalogue identifier:
ADOK
Ref. in CPC:
139(2001)218
Distribution format: gzip file
Operating system: Solaris 2.5.1
High speed store required:
26MK words
Number of bits in a word:
32
Peripherals Required: disc
Number of lines in distributed program, including test data, etc:
3239
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.
Programming language used: Fortran
Computer:
FUJITSU S-7/300U .
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.
Method of solution:
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.
Typical 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.