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.File in questo prodotto:
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