Stuttgart group

Results for first-row transition metal compounds were obtained from all-electron restricted and unrestricted Kohn-Sham calculations. Only for atoms of fifth or higher periods of the periodic table of the elements we have applied those effective core potentials (ECPs) of the Stuttgart group, which are the standard ECPs in TURBOMOLE for the core electrons. These ECPs account very well for the scalar relativistic effect in heavy-element atoms (126,127). 

CRYSCOR for describing correlation effects in periodic solids. This program essentially combines the accurate HF solution of the crystal structure problem in an atomic orbital (AO) representation available from the crystal code, with local correlation techniques, and, in particular, those implemented the molpro program of the Stuttgart group. 

Although the frozen-core approximation underlies all ECP schemes discussed so far, both static (polarization of the core at the Hartree-Fock level) and dynamic (core-valence correlation) polarization of the core may accurately and efficiently be accounted for by a core polarization potential (CPP). The CPP approach was originally used by Meyer and co-workers (MUller etal. 1984) for all-electron calculations and adapted by the Stuttgart group (Fuentealba et al. 1982) for PP calculations. The... 

This ansatz was adapted by Stuttgart group [186,187,203] for the PP case and proved to be quite successful in calculations using energy-consistent large-core PPs of main group elements [204,205] as well as group 11 and 12 transition... 

The Stuttgart group [50] used an energy-consistent procedure, by taking for the form (16), and defined... 

Since they are mobile and paramagnetic, small concentrations of triplet excitons can reduce the proton SLR times throughout the portion of the crystal in which they are diffusing. This effect was first observed by Maier et al. (1967a) and has been studied in detail by the Stuttgart group (Maier and Wolf, 1968 von Schiitz et al., 1977). Similar effects have been detected in irradiated solutions by NMR spectroscopy (Cocivera, 1968 Boxer and Gloss, 1975). This method should be applicable to a wide variety of systems. 

The Stuttgart group and collaborators have employed this approach extensively (we have mentioned their use of this approach for CeO). Schwerdtfeger and his colleagues have employed relativistic and nonrelativistic ECPs to probe relativistic affects in Tl (along with contributions to Au and Hg chemistry" ). These researchers conclude that relativistic effects in thallium com-... 

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