On the accuracy of explicitly correlated coupled-cluster interaction energies — have orbital results been beaten yet?

2012 ◽  
Vol 137 (3) ◽  
pp. 034103 ◽  
Author(s):  
Konrad Patkowski
Keyword(s):  
Coupled Cluster ◽  
Interaction Energies ◽  
Cluster Interaction ◽  
Explicitly Correlated

A simple model for halogen bonds

2018 ◽  
Author(s):  
Robert A. Shaw ◽  
Grant Hill
Keyword(s):  
Simple Model ◽  
Statistical Model ◽  
Halogen Bond ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Halogen Bonds ◽  
Bond Interaction ◽  
Explicitly Correlated ◽  
Equilibrium Geometries

In this article we develop a simple statistical model for the prediction of halogen bond interaction energies at equilibrium geometries. The model is based on explicitly correlated coupled cluster results and produces root-mean-squared deviations of 0.14 and 0.28 kcal mol<sup>–1</sup> over separate fitting and validation sets, respectively. We also show how the model can be used to highlight cases where induction or dispersion significantly affect the underlying nature of the interaction.<br>

Coupled-Cluster Interaction Energies for 200-Atom Host-Guest Systems

ChemPhysChem ◽  
2014 ◽  
Vol 15 (15) ◽  
pp. 3270-3281 ◽  
Author(s):  
Milica Andrejić ◽  
Ulf Ryde ◽  
Ricardo A. Mata ◽  
Pär Söderhjelm
Keyword(s):  
Coupled Cluster ◽  
Interaction Energies ◽  
Cluster Interaction

A simple model for halogen bonds

2018 ◽  
Author(s):  
Robert A. Shaw ◽  
Grant Hill
Keyword(s):  
Simple Model ◽  
Statistical Model ◽  
Halogen Bond ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Halogen Bonds ◽  
Bond Interaction ◽  
Explicitly Correlated ◽  
Equilibrium Geometries

In this article we develop a simple statistical model for the prediction of halogen bond interaction energies at equilibrium geometries. The model is based on explicitly correlated coupled cluster results and produces root-mean-squared deviations of 0.14 and 0.28 kcal mol<sup>–1</sup> over separate fitting and validation sets, respectively. We also show how the model can be used to highlight cases where induction or dispersion significantly affect the underlying nature of the interaction.<br>

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

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