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

scholarly journals Quantum chemical benchmark databases of gold-standard dimer interaction energies

2021 ◽  
Vol 8 (1) ◽  
Author(s):  
Alexander G. Donchev ◽  
Andrew G. Taube ◽  
Elizabeth Decolvenaere ◽  
Cory Hargus ◽  
Robert T. McGibbon ◽  
...  
Keyword(s):  
Machine Learning ◽  
Gold Standard ◽  
Training Data ◽  
Structure Theory ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Gold Standard Method ◽  
Representative Subset ◽  
Semi Empirical

AbstractAdvances in computational chemistry create an ongoing need for larger and higher-quality datasets that characterize noncovalent molecular interactions. We present three benchmark collections of quantum mechanical data, covering approximately 3,700 distinct types of interacting molecule pairs. The first collection, which we refer to as DES370K, contains interaction energies for more than 370,000 dimer geometries. These were computed using the coupled-cluster method with single, double, and perturbative triple excitations [CCSD(T)], which is widely regarded as the gold-standard method in electronic structure theory. Our second benchmark collection, a core representative subset of DES370K called DES15K, is intended for more computationally demanding applications of the data. Finally, DES5M, our third collection, comprises interaction energies for nearly 5,000,000 dimer geometries; these were calculated using SNS-MP2, a machine learning approach that provides results with accuracy comparable to that of our coupled-cluster training data. These datasets may prove useful in the development of density functionals, empirically corrected wavefunction-based approaches, semi-empirical methods, force fields, and models trained using machine learning methods.

Coupled cluster calculations of interaction energies in benzene–fluorobenzene van der Waals complexes

2007 ◽  
Vol 441 (4-6) ◽  
pp. 332-335 ◽  
Author(s):  
Berta Fernández ◽  
Thomas Bondo Pedersen ◽  
Alfredo Sánchez de Merás ◽  
Henrik Koch
Keyword(s):  
Van Der Waals ◽  
Van Der Waals Complexes ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Coupled-cluster calculation of dispersion contributions to interaction energies and polarizabilities

2001 ◽  
Vol 106 (4) ◽  
pp. 251-258 ◽  
Author(s):  
Michał Jaszuński ◽  
Antonio Rizzo ◽  
Poul Jørgensen
Keyword(s):  
Coupled Cluster ◽  
Cluster Calculation ◽  
Interaction Energies

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>

A relativistic coupled-cluster interaction potential and rovibrational constants for the xenon dimer

2017 ◽  
Vol 116 (1) ◽  
pp. 1-8 ◽  
Author(s):  
Paul Jerabek ◽  
Odile Smits ◽  
Elke Pahl ◽  
Peter Schwerdtfeger
Keyword(s):  
Interaction Potential ◽  
Coupled Cluster ◽  
Cluster Interaction
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