Electric multipole moments calculation with explicitly correlated coupled-cluster wavefunctions

2016 ◽  
Vol 144 (23) ◽  
pp. 234107 ◽  
Author(s):  
Denis Bokhan ◽  
Dmitrii N. Trubnikov ◽  
Rodney J. Bartlett
Keyword(s):  
Coupled Cluster ◽  
Multipole Moments ◽  
Explicitly Correlated ◽  
Electric Multipole Moments

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
Sign in / Sign up

Export Citation Format

Share Document