SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin–Orbit Coupling-Reference-Cited by-同舟云学术

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SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin–Orbit Coupling

Published:2023-09-20 Issue:19 Volume:19 Page:6668-6685
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Guo Yang¹^ORCID,Zhang Ning²,Liu Wenjian¹^ORCID

Affiliation:

1. Qingdao Institute for Theoretical and Computational Sciences, Institute of Frontier and Interdisciplinary Science, Shandong University, Qingdao, Shandong 266237, China

2. Beijing National Laboratory for Molecular Sciences, Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

Funder

Shandong University

National Natural Science Foundation of China

Shandong Province

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00789

Reference103 articles.

1. Perspective: Simultaneous treatment of relativity, correlation, and QED

2. Invited review: Relativistic wave-function based electron correlation methods

3. The electronic structure of the PtH molecule: Fully relativistic configuration interaction calculations of the ground and excited states

4. The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

5. Relativistic four‐component multiconfigurational self‐consistent‐field theory for molecules: Formalism

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1. Consistent Second-Order Treatment of Spin–Orbit Coupling and Dynamic Correlation in Quasidegenerate N-Electron Valence Perturbation Theory;Journal of Chemical Theory and Computation;2024-05-25

2. Unified construction of relativistic Hamiltonians;The Journal of Chemical Physics;2024-02-28

3. Renormalized-Residue-Based Multireference Configuration Interaction Method for Strongly Correlated Systems;Journal of Chemical Theory and Computation;2024-02-21

4. Spinless formulation of linearized adiabatic connection approximation and its comparison with the second order N-electron valence state perturbation theory;Faraday Discussions;2024

5. Comparison of state-interaction and spinor-representation calculations of spin-orbit coupling within exact two-component coupled-cluster theories;Molecular Physics;2023-09-12

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