scholarly journals Coupled Cluster Benchmark of New DFT and Local Correlation Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II, III) Chloride Carbonyls

2021 ◽  
Vol 125 (40) ◽  
pp. 8987-8999
Author(s):  
Irena Efremenko ◽  
Jan M. L. Martin
Keyword(s):  
Oxidative Coupling ◽  
Coupled Cluster ◽  
Local Correlation ◽  
Correlation Methods ◽  
Local Correlation Methods

Symmetry-adapted Localized Wannier Functions Suitable for Periodic Local Correlation Methods

2006 ◽  
Vol 116 (4-5) ◽  
pp. 726-733 ◽  
Author(s):  
Silvia Casassa ◽  
Claudio M. Zicovich-Wilson ◽  
Cesare Pisani
Keyword(s):  
Local Correlation ◽  
Wannier Functions ◽  
Correlation Methods ◽  
Local Correlation Methods

Study of Specific Ion–Amino Acid Interactions through the Use of Local Correlation Methods

2012 ◽  
Vol 116 (22) ◽  
pp. 5464-5471 ◽  
Author(s):  
João C. A. Oliveira ◽  
Jonas Feldt ◽  
Nuno Galamba ◽  
Ricardo A. Mata
Keyword(s):  
Amino Acid ◽  
Local Correlation ◽  
Correlation Methods ◽  
Local Correlation Methods

Explicitly correlated orbital optimized contracted pair correlation methods: Foundations and applications

2018 ◽  
Vol 17 (04) ◽  
pp. 1850024
Author(s):  
Christian Lasar ◽  
Thorsten Klüner
Keyword(s):  
Atomic Orbital ◽  
Pair Correlation ◽  
Basis Set ◽  
Local Correlation ◽  
Computational Costs ◽  
Correlation Methods ◽  
Explicitly Correlated ◽  
Contraction Scheme ◽  
Local Correlation Methods ◽  
Explicit Correlation

Pair correlation methods are able to achieve highly accurate solutions for chemical problems. Unfortunately, their applicability is generally restricted to medium-sized molecules due to storage requirements and computational costs. These restrictions can be partly overcome by local correlation methods. These methods use physical and mathematical criteria to decide which interactions are of such a long range that they do not have to be computed and saved. In our new ansatz, we define an alternative way towards local correlation. The range of interactions is strictly bound to the decay of integrals over Gaussian type geminals in the atomic orbital basis. The number of variables is reduced by orders of magnitude applying an efficient contraction scheme, leading to a naturally local representation of correlation effects. This scheme is extended by orbital optimization to describe multi-reference problems and explicit correlation to improve the basis set convergence.

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