Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment

2012 ◽  
Vol 8 (9) ◽  
pp. 3175-3186 ◽  
Author(s):  
Jinmei Zhang ◽  
Edward F. Valeev
Keyword(s):  
Basis Set ◽  
Coupled Cluster ◽  
Thermochemical Properties ◽  
Coupled Cluster Methods ◽  
Explicitly Correlated ◽  
Reaction Barriers ◽  
Cluster Methods

scholarly journals Explicitly correlated coupled cluster methods with pair-specific geminals

2011 ◽  
Vol 109 (3) ◽  
pp. 407-417 ◽  
Author(s):  
Hans-Joachim Werner ◽  
Gerald Knizia ◽  
Frederick R. Manby
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Explicitly Correlated ◽  
Cluster Methods

Equations of explicitly-correlated coupled-cluster methods

2008 ◽  
Vol 10 (23) ◽  
pp. 3358 ◽  
Author(s):  
Toru Shiozaki ◽  
Muneaki Kamiya ◽  
So Hirata ◽  
Edward F. Valeev
Keyword(s):  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Explicitly Correlated ◽  
Cluster Methods

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

2018 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Basis Set ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Explicitly Correlated ◽  
Two Factors ◽  
High Level ◽  
Cluster Methods

<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; ; (n-1)sp subvalence correlation is much less important. The (n-1)d subvalence term is dominated by core-valence correlation; with the smaller cc-pVDZ-F12-PP and cc-pVTZ-F12-PP basis sets, basis set convergence for the core-core contribution becomes sufficiently erratic that it may compromise results overall. The two factors conspire to generate discrepancies of up to 0.9 kcal/mol (0.16 kcal/mol RMS) between the original X40x10 data and the present revision.</p>

Higher-order explicitly correlated coupled-cluster methods

2009 ◽  
Vol 130 (5) ◽  
pp. 054101 ◽  
Author(s):  
Toru Shiozaki ◽  
Muneaki Kamiya ◽  
So Hirata ◽  
Edward F. Valeev
Keyword(s):  
Higher Order ◽  
Coupled Cluster ◽  
Coupled Cluster Methods ◽  
Explicitly Correlated ◽  
Cluster Methods
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