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No-Pair Relativistic Hamiltonians:Q4C and X2C

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Handbook of Relativistic Quantum Chemistry

Abstract

Under the no-pair approximation, four- and two-component relativistic quantum chemical calculations can be made identical in all the aspects of simplicity, accuracy, and efficiency through the quasi-four-component (Q4C) and exact two-component (X2C) approaches.

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Acknowledgements

This work was supported by the NSFC (Project Nos. 21033001, 21273011, and 21290192).

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Authors and Affiliations

  1. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, and Center for Computational Science and Engineering, Peking University, Yiheyuan Road 5, Haidian District, 100871, Beijing, People’s Republic of China

    Wenjian Liu

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  1. Wenjian Liu
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Correspondence to Wenjian Liu .

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Editors and Affiliations

  1. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering and Center for Computational Science and Engineering, Peking University, Beijing, China

    Wenjian Liu

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Liu, W. (2017). No-Pair Relativistic Hamiltonians:Q4C and X2C. In: Liu, W. (eds) Handbook of Relativistic Quantum Chemistry. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-40766-6_2

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