Anomerization reaction of bare and microhydratedd-erythrose via explicitly correlated coupled cluster approach. Two water molecules are optimal

2016 ◽  
Vol 38 (5) ◽  
pp. 288-303 ◽  
Author(s):  
Marek Szczepaniak ◽  
Jerzy Moc
Keyword(s):  
Coupled Cluster ◽  
Water Molecules ◽  
Cluster Approach ◽  
Explicitly Correlated

Coupled cluster approach with explicitly correlated cluster functions

2006 ◽  
pp. 279-288 ◽  
Author(s):  
Bogumil Jeziorski ◽  
Hendrik J. Monkhorst ◽  
Krzysztof Szalewicza ◽  
John G. Zabolitzky
Keyword(s):  
Coupled Cluster ◽  
Cluster Approach ◽  
Explicitly Correlated

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>

Valence bond corrected single reference coupled cluster approach

1994 ◽  
Vol 89 (1) ◽  
pp. 33-57 ◽  
Author(s):  
J. Planelles ◽  
J. Paldus ◽  
X. Li
Keyword(s):  
Valence Bond ◽  
Coupled Cluster ◽  
Cluster Approach
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