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All-electron and relativistic pseudopotential studies for the group 1 element polarizabilities from K to element 119
Ivan S Lim1, Peter Schwerdtfeger, Bernhard Metz
1Theoretical and Computational Chemistry Research Center (TCCRC), Institute of Fundamental Sciences, Massey University (Albany Campus), Private Bag 102904, North Shore MSC, Auckland, New Zealand.
Abstract:
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.
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