This Title All WIREs
How to cite this WIREs title:
WIREs Comput Mol Sci
Impact Factor: 16.778

Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods

Full article on Wiley Online Library:   HTML PDF

Can't access this content? Tell your librarian.

Abstract 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

Browse by Topic

Electronic Structure Theory > Ab Initio Electronic Structure Methods

Access to this WIREs title is by subscription only.

Recommend to Your
Librarian Now!

The latest WIREs articles in your inbox

Sign Up for Article Alerts