Local coupled cluster methods, their applications, conceptual framework, and technical aspects are discussed. The basic principles that enable their great increase in efficiency over canonical coupled cluster are detailed, and typical workflows for applying them in a range of real-world research contexts are discussed with several representative case studies. Strategies to optimize efficiency and accuracy, and chemically analyze the results are given, with particular attention to systems with transition metals. Concluding remarks reflect on the impact of the local couple cluster on the workflow of the modern computational chemist.

From niche to necessity: local coupled cluster methods in modern chemical research

Leach, Isaac F.;Colucci, Martina;Bistoni, Giovanni
2026

Abstract

Local coupled cluster methods, their applications, conceptual framework, and technical aspects are discussed. The basic principles that enable their great increase in efficiency over canonical coupled cluster are detailed, and typical workflows for applying them in a range of real-world research contexts are discussed with several representative case studies. Strategies to optimize efficiency and accuracy, and chemically analyze the results are given, with particular attention to systems with transition metals. Concluding remarks reflect on the impact of the local couple cluster on the workflow of the modern computational chemist.
2026
9780443265969
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1628905
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus ND
  • ???jsp.display-item.citation.isi??? ND
social impact