Explicitly correlated Fock-space coupled-cluster singles and doubles method for (1,1), (0,2), and (2,0) sectors

2021 ◽  
Vol 155 (1) ◽  
pp. 014107
Author(s):  
Denis Bokhan ◽  
Alexander S. Bednyakov ◽  
Monika Musiał ◽  
Ajith Perera ◽  
Dmitrii N. Trubnikov
Keyword(s):  
Fock Space ◽  
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>

Coupled-cluster method in Fock space. II. Brueckner-Hartree-Fock method

1985 ◽  
Vol 32 (2) ◽  
pp. 743-747 ◽  
Author(s):  
Leszek Z. Stolarczyk ◽  
Hendrik J. Monkhorst
Keyword(s):  
Fock Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Hartree Fock

High sectors in the Fock space coupled-cluster method

1992 ◽  
Vol 194 (1-2) ◽  
pp. 99-104 ◽  
Author(s):  
S.R. Hughes ◽  
Uzi Kaldor
Keyword(s):  
Fock Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method
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