Recent progress in atomic and chemical group effective potentials.
Recent progress on atomic and chemical group effective potentials is presented. The reviewed effective potentials follow a shape-consistent extraction technique from ab initio data, within a scalar relativistic approximation. Two types of averaged relativistic effective core potentials are considered: the correlated ones where a part of the correlation energy is included in the effective potential, and the polarized ones for which only the core polarization effects are taken into account. In addition spin-orbit polarized pseudopotentials have been extracted, and the effects of the core polarization are tested on the atomic spectroscopy of iodine. Finally a very recent chemical group effective methodology is presented, reducing the number of both electrons and nuclei explicitly treated. Chemical transferability is investigated, and test calculations on a cyclopentadienyl effective group potential are presented.
Maron
L
L
Laboratoire de Physique Quantique, IRSAMC, Université Paul Sabatier and CNRS (UMR 5626), Toulouse, France.
Teichteil
C
C
Poteau
R
R
Alary
F
F