Accurate Calculations of Intermolecular Interaction Energies Using Explicitly Correlated Coupled Cluster Wave Functions and a Dispersion-Weighted MP2 Method†

2009 ◽  
Vol 113 (43) ◽  
pp. 11580-11585 ◽  
Author(s):  
Oliver Marchetti ◽  
Hans-Joachim Werner
Keyword(s):  
Intermolecular Interaction ◽  
Wave Functions ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Mp2 Method ◽  
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>

Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework

2016 ◽  
Vol 12 (10) ◽  
pp. 4778-4792 ◽  
Author(s):  
Wolfgang B. Schneider ◽  
Giovanni Bistoni ◽  
Manuel Sparta ◽  
Masaaki Saitow ◽  
Christoph Riplinger ◽  
...  
Keyword(s):  
Intermolecular Interaction ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Natural Orbital ◽  
Local Pair

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>

scholarly journals The explicitly correlated same number of optimized parameters (SNOOP-F12) scheme for calculating intermolecular interaction energies

2016 ◽  
Vol 144 (20) ◽  
pp. 204102 ◽  
Author(s):  
Troels Hels Rasmussen ◽  
Yang Min Wang ◽  
Thomas Kjærgaard ◽  
Kasper Kristensen
Keyword(s):  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Explicitly Correlated
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