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Practical Aspects of Computational Chemistry I pp 209–254Cite as

Model Core Potentials in the First Decade of the XXI Century

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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.

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Notes

  1. 1.

    More generally, Γ-S, where Γ denotes the irreducible representation of the spatial wave function in the point symmetry group of the molecule; throught the chapter, we use L-S as more conventional although Γ-S is what is meant.

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Acknowledgements

This work would not be possible without the initial impetus provided by Professor Sigeru Huzinaga and his subsequent supervision and participation in the development of the consecutive versions of the model core potentials. We are grateful to Professors Yoshiko Sakai, Eisaku Miyoshi, and Hirotoshi Mori for many years of fruitful collaboration. We appreciate the support of Professor Mark Gordon and Dr. Mike Schmidt for the continuing development of the Gamess-US program system which has been our principal computational tool. Recent developments in the spin-orbit adapted MCPs would be impossible without the inspiring and insightful participation of Dr. Dmitri Fedorov. Finally, a few words of gratitude to our financial supporters: TZ is grateful to Alberta Ingenuity Funds, Killam Trusts, and Alberta Scholarship Program for student scholarships during his PhD studies. MK thanks the Natural Sciences and Engineering Research Council of Canada for the support of the model core potential development under Research Grant No. G121210414.

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  1. Department of Chemistry, University of Alberta, Edmonton, AL, T6G 2G2, Canada

    Tao Zeng & Mariusz Klobukowski

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  1. Tao Zeng
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  2. Mariusz Klobukowski
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Correspondence to Mariusz Klobukowski .

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  1. Department of Chemistry, Jackson State University, 17910, P.O. Box 17910, 1400 Lynch St., Jackson, 39217, Mississippi, USA

    Jerzy Leszczynski

  2. Dept. Chemistry, Jackson State University, J. R. Lynch St. 1325, Jackson, 39217, Mississippi, USA

    Manoj K. K. Shukla

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Zeng, T., Klobukowski, M. (2011). Model Core Potentials in the First Decade of the XXI Century. In: Leszczynski, J., Shukla, M.K. (eds) Practical Aspects of Computational Chemistry I. Springer, Dordrecht. https://doi.org/10.1007/978-94-007-0919-5_8

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