All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119.
Two-component and scalar relativistic energy-consistent pseudopotentials for the group 1 elements from K to element 119 are presented using nine electrons for the valence space definition. The accuracy of such an approximation is discussed for dipole polarizabilities and ionization potentials obtained at the coupled-cluster level as compared to experimental and all-electron Douglas-Kroll results.
Lim
Ivan S
IS
Theoretical and Computational Chemistry Research Center (TCCRC), Institute of Fundamental Sciences, Massey University (Albany Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand.
Schwerdtfeger
Peter
P
Metz
Bernhard
B
Stoll
Hermann
H