Programs in Physics & Physical Chemistry
|[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|
|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.|
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.
The self-consistent-field equations for an atom in the generalized average energy of configurations  are set up and solved following one of author's method . The Gaussian-type basis functions are employed to express the 4-component atomic orbitals. The strict kinetic balance scheme  is adopted between the large and the small component primitive Gaussians.
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.
Three test examples took 0.7 s (carbon), 57 s (iodine), and 106 s (uranium), respectively.
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|||O. Matsuoka, J. Phys. Soc. Jpn. 51 (1982) 2263.|
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