Stoll-Preuss ECPs

Now we discuss calculated bond dissociation energies. The Stoll-Preuss ECPs proved to be clearly superior to the Hay-Wadt ECPs for this project, so... 

Bond distance (in pm) and vibrational frequencies (in cm ) of UFe obtained by various density functional methods quasi-relativistic frozen core Becke-Lee-Yang-Parr (QR-FC BYLP), Hay-Martin large core ECP hybrid DFT (HM ECP B3LYP and VWN), Stoll-Preuss small core ECP LDA (SP ECP VWN) and an all-electron scalar relativistic LDA (AE SR VWN). 

Spin-orbit coupling has also been introduced into relativistic ECPs [835, 836]. A spin-orbit pseudo-operator has been employed by Teichteil et al. to reproduce the results from an all-electron approach [789]. Effective spin-orbit Hamiltonians derived from the difference between /- and /-dependent relativistic ECPs have been proposed by, amongst others, Christiansen, Ross, Ermler and coworkers [819,821,837-842], by Dolg, Stoll, Preuss and coworkers [822,823,843,844] and are under constant development [845,846]). 

Stuttgart-Dresden (SD)ECP (formerly Stoll and Preuss ECP) are under constant development [487]. SD semilocal ECPs are written in the form... 

Preuss, Stoll, and co-workers at Stuttgart have employed several other ECP methods, which include core polarization effects in molecular calculations. The ECPs for all of the elements in the periodic table including lanthanides and actinides have been generated by these authors. They have also used these ECPs for computing the spectroscopic constants and potential energy curves of lanthanide oxides such as GdO, EuO, YbO, etc. 

A table with a list of the most common pseudopotentials which are presently available is given by Frenking et al. The ECPs of Hay and Wadt and of Christiansen et al. " and the AIMPs of Huzinaga are available in a small-core and a large-core version. The ECPs of Stoll and Preuss and of Stevens et al. have a small core. 

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