Model core potentials

Model Core Potentials Theory and Applications (M. Klobukowski, S. Huzinaga Y. Sakai)... 

Systematic analysis of the data with respect to different schemes of density functional calculations given in Table 1 shows clearly that the model core potential (MCP) describing inner electrons in molybdenum gives rise to the results of the same quality as the all-electron calculations. Not only is the use of MCP for heavy atom calculations justified by numerical efficiency but also it may incorporate part of relativistic effects, which may be crucial in describing properties of such atoms. This tendency has been checked and found to be valid also for other states of MoO thus from now on only the frozen core approximation for molybdenum will be presented. 

For Se, Te and Ni heavy atoms the Hiizinaga type-model core potentials have been used that treat explicitly the 3d 4s 4p, 5s2 5p and 3p 3d - 4s electrons, respectively. 

Model Core Potentials in the First Decade of the XXI Century... 

Abstract During the past decade the method of model core potential has undergone a period of dynamic development and applications, which ranged from atomic to protein-scale studies. Incorporation of the relativistic effects became the centre of the model core potential development and the accuracy and applicability of this method were greatly increased. A breakthrough on this front of research was the development of the model core potential that can account for the spin-orbit coupling effect. In the present chapter we review the theoretical foundations of the pseudopotential approach to the molecular electronic structure. We then provide an overview of the model core potential method as well as its development and applications in the first decade of this century. A perspective on the future of this method is also given. 

Keywords Model core potential Pseudopotential Scalar-relativistic effects ECP spin-orbit calculation Fragment molecular orbital... 

The present section offers a brief introduction to the pseudopotential approach in general, followed by a review of the fundamentals of the effective core potentials and model core potentials, and starts from where the most recent review ended [1]. 

Fig. 8.2 The radial functions and orbital energies of the Au 5d oibital from the all-electron (AE), effective core potential (ECP) and model core potential (MCP) calculations. The AE calculation was at the DK3 relativistic level with uncontracted well-tempered basis fimctions [22], The ECP calculation was performed using the ECP60MDF [23] potential and basis set. The MCP calculation was performed using our recently developed potentials (at the DK3 relativistic level) and basis set [24]. The orbital energies in the unit of eV are listed for comparison...

General Formalism of Model Core Potential Method... 

An important development related to the MCPs was the introduction of the model core potentials to the fragment molecular orbital (FMO) calculations [115]. The FMO/MCP method allows to carry out quantum mechanical calculations for large scale systems containing heavy metal atoms. 

Determination of the Model Core Potential Valence Space... 

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