Compact effective core potentials

At MP2/VTZ + D + P. Quasi-relativistic pseudopotentials were used for Si, Ge, Sn, Pb, from Ref. 93. At MP2/CEP. Compact effective core potentials (CEPs) were used for C and Si. Their relativistic counterparts (RCEP) were used for Ge, Sn and Pb. Correction for basis set superposition errors is included, from Ref. 95. 

The present work represents a preliminary attempt to incorporate many of these strategies in conjunction with the use of small-core relativistic effective core potentials for obtaining compact series of correlation consistent basis sets... 

All of the measurements employed the technique described above that involves the analysis of the isotope composition of 02 released from the carrier complexes in preequilibrated solutions. In addition, an established DFT method (mPWPW91)34 with the atomic orbital basis functions, Co, Fe, and Cl (the compact relativistic effective core potential basis CEP-31G),35 N and O (6-311G ), P (6-311G ), C(6-31G), and H (STO-3G),36 were used to calculate the 180 EIE in terms of actual and model structures. The latter approach has also been employed for hypothetical intermediates in enzymes as described below. 

This is, on the other hand, the main effect that is included in the jellium model. Within the jellium model it is assumed that the system of interest forms a compact, close-packed structure and that the valence electrons are delocalized over the complete system. Due to the delocalization of the electrons they do hardly feel the precise arrangement of the nuclei and core electrons so that the effects of those can be approximated as being those of a homogeneous charge density with the same average density as for the true system. The valence electrons move then in the electrostatic potential created by this jellium. 

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