Application of the explicitly correlated coupled-cluster models CCSD(F12*) and CC3(F12*) to the hyperpolarizability of the Ne atom

2015 ◽  
Author(s):  
Matthias Hanauer ◽  
Andreas Köhn
Keyword(s):  
Cluster Models ◽  
Coupled Cluster ◽  
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>

The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory

2019 ◽  
Vol 150 (18) ◽  
pp. 184110 ◽  
Author(s):  
Sebastian Höfener ◽  
Nils Schieschke ◽  
Wim Klopper ◽  
Andreas Köhn
Keyword(s):  
Second Order ◽  
Coupled Cluster ◽  
Response Theory ◽  
Explicitly Correlated

Calculation of frequency-dependent hyperpolarizabilities using general coupled-cluster models

2007 ◽  
Vol 127 (13) ◽  
pp. 134109 ◽  
Author(s):  
Darragh P. O’Neill ◽  
Mihály Kállay ◽  
Jürgen Gauss
Keyword(s):  
Cluster Models ◽  
Coupled Cluster ◽  
Frequency Dependent
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