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- W2507206719 abstract "Brueckner orbitals are the optimal orbitals for use in F12 explicitly correlated coupled-cluster (CC) treatments. A novel approach, Brueckner coupled-cluster doubles with perturbative triples BCCD(T)(F12*) is presented that avoids the expensive re-evaluation of F12 integrals throughout the orbital optimisation and includes a newly derived basis set correction to the Brueckner reference energy. The generalisation of F12 theory to arbitrary non-Hartree–Fock references and to Fock operators that include scalar relativistic effects is also presented. The performance of the new Brueckner F12 method is assessed for a test set of 50 open- and closed-shell reactions and for the ionisation potentials and electron affinities (EAs) of the first-row transition metal atoms. Benchmark basis set limit coupled-cluster singles, doubles and perturbative triples (CCSD(T)) and BCCD(T) values are reported for all energies in the test sets. BCCD(T)(F12*) performs systematically better than CCSD(T)(F12*) for electron affinities where orbital relaxation effects are significant." @default.
- W2507206719 created "2016-09-16" @default.
- W2507206719 creator A5058596787 @default.
- W2507206719 date "2016-08-15" @default.
- W2507206719 modified "2023-09-27" @default.
- W2507206719 title "Explicitly correlated coupled-cluster theory with Brueckner orbitals" @default.
- W2507206719 cites W1595333144 @default.
- W2507206719 cites W1964479921 @default.
- W2507206719 cites W1966435513 @default.
- W2507206719 cites W1968838380 @default.
- W2507206719 cites W1971479746 @default.
- W2507206719 cites W1976828279 @default.
- W2507206719 cites W1977803277 @default.
- W2507206719 cites W1977968611 @default.
- W2507206719 cites W1978455437 @default.
- W2507206719 cites W1979617332 @default.
- W2507206719 cites W1981172104 @default.
- W2507206719 cites W1985841451 @default.
- W2507206719 cites W1988091937 @default.
- W2507206719 cites W1990032527 @default.
- W2507206719 cites W1995011915 @default.
- W2507206719 cites W1996322068 @default.
- W2507206719 cites W1998126902 @default.
- W2507206719 cites W1998762629 @default.
- W2507206719 cites W1998970054 @default.
- W2507206719 cites W1999927979 @default.
- W2507206719 cites W1999947210 @default.
- W2507206719 cites W2000193505 @default.
- W2507206719 cites W2000721193 @default.
- W2507206719 cites W2002458791 @default.
- W2507206719 cites W2002782616 @default.
- W2507206719 cites W2003385871 @default.
- W2507206719 cites W2003635923 @default.
- W2507206719 cites W2008618431 @default.
- W2507206719 cites W2011869873 @default.
- W2507206719 cites W2012458244 @default.
- W2507206719 cites W2013953996 @default.
- W2507206719 cites W2016581123 @default.
- W2507206719 cites W2018924126 @default.
- W2507206719 cites W2019313461 @default.
- W2507206719 cites W2020197327 @default.
- W2507206719 cites W2021431390 @default.
- W2507206719 cites W2022732590 @default.
- W2507206719 cites W2023262328 @default.
- W2507206719 cites W2023310617 @default.
- W2507206719 cites W2025125477 @default.
- W2507206719 cites W2025793583 @default.
- W2507206719 cites W2026137352 @default.
- W2507206719 cites W2027713450 @default.
- W2507206719 cites W2029449853 @default.
- W2507206719 cites W2037696095 @default.
- W2507206719 cites W2040385322 @default.
- W2507206719 cites W2040568994 @default.
- W2507206719 cites W2040609587 @default.
- W2507206719 cites W2041063116 @default.
- W2507206719 cites W2042691536 @default.
- W2507206719 cites W2049148324 @default.
- W2507206719 cites W2050217661 @default.
- W2507206719 cites W2050670694 @default.
- W2507206719 cites W2052312990 @default.
- W2507206719 cites W2054952644 @default.
- W2507206719 cites W2057673394 @default.
- W2507206719 cites W2059917012 @default.
- W2507206719 cites W2061309794 @default.
- W2507206719 cites W2062500657 @default.
- W2507206719 cites W2065107746 @default.
- W2507206719 cites W2068320807 @default.
- W2507206719 cites W2069065974 @default.
- W2507206719 cites W2069572183 @default.
- W2507206719 cites W2072152845 @default.
- W2507206719 cites W2077042418 @default.
- W2507206719 cites W2079488693 @default.
- W2507206719 cites W2081028417 @default.
- W2507206719 cites W2085469913 @default.
- W2507206719 cites W2086521730 @default.
- W2507206719 cites W2087141492 @default.
- W2507206719 cites W2090869754 @default.
- W2507206719 cites W2091825943 @default.
- W2507206719 cites W2092930273 @default.
- W2507206719 cites W2094536236 @default.
- W2507206719 cites W2096853675 @default.
- W2507206719 cites W2097574296 @default.
- W2507206719 cites W2099798607 @default.
- W2507206719 cites W2117083307 @default.
- W2507206719 cites W2124501873 @default.
- W2507206719 cites W2125124657 @default.
- W2507206719 cites W2160425716 @default.
- W2507206719 cites W2168830046 @default.
- W2507206719 cites W2170124133 @default.
- W2507206719 cites W2322204750 @default.
- W2507206719 cites W2322435364 @default.
- W2507206719 cites W2330445947 @default.
- W2507206719 cites W2335019009 @default.
- W2507206719 cites W2336340955 @default.
- W2507206719 cites W2410536164 @default.
- W2507206719 cites W3105363281 @default.
- W2507206719 cites W4251193820 @default.
- W2507206719 cites W4322696299 @default.
- W2507206719 doi "https://doi.org/10.1063/1.4960655" @default.
- W2507206719 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/27544083" @default.