Relativistic small-core energy-consistent pseudopotentials for the alkaline-earth elements from Ca to Ra.
Small-core ten-valence electron energy-consistent scalar- and two-component relativistic pseudopotentials for the alkaline-earth elements from Ca to Ra are presented. The accuracy and reliability of these pseudopotentials are discussed in terms of their ability to reproduce all-electron calculated and experimental dipole polarizabilities and ionization potentials.
Lim
Ivan S
IS
Quantum and Computational Chemistry Laboratory, Department of Chemistry, Korea Advanced Institute of Science and Technology, 373-1 Guseong-dong, Yuseong-gu, Daejoen 305-701, Republic of Korea.
Stoll
Hermann
H
Schwerdtfeger
Peter
P