Journal
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
Volume 11, Issue 6, Pages -Publisher
WILEY
DOI: 10.1002/wcms.1536
Keywords
coupled‐ cluster method; coupled cluster theory; electronic structure theory; equation of motion coupled cluster methods; exact two‐ component theory; relativistic effects; spin‐ orbit coupling; relativistic quantum chemistry
Funding
- Department of Energy, Office of Science, Office of Basic Energy Sciences [DE-SC0020317]
- U.S. Department of Energy (DOE) [DE-SC0020317] Funding Source: U.S. Department of Energy (DOE)
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The article reviews the development of relativistic coupled-cluster and equation-of-motion coupled-cluster methods, focusing on recent efforts to improve computational efficiency and extend the methods to molecules containing heavy elements. Future directions for the development of these methods are also discussed.
The development of relativistic coupled-cluster (CC) and equation-of-motion coupled-cluster (EOM-CC) methods is reviewed. An emphasis is placed on recent efforts to improve the computational efficiency of CC and EOM-CC calculations with non-perturbative treatments of spin-orbit coupling (SO-CC and EOM-CC) by partially recovering spin symmetry in the formulations. Example calculations of electronic ground state as well as valence-excited and core-excited states for molecules containing heavy elements are presented to demonstrate the applicability and usefulness of the SO-CC and EOM-CC methods. Future directions for the development of the SO-CC and EOM-CC methods are also discussed. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods
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