Matches in SemOpenAlex for { <https://semopenalex.org/work/W2028293857> ?p ?o ?g. }
- W2028293857 abstract "An approximate coupled cluster singles, doubles, and triples (CCSDT) method based on the unrestricted Hartree–Fock (UHF) reference, in which the contribution of triple excitations is approximately treated in a hybrid manner [denoted as CCSD(T)-h], is presented. In this approach, canonical UHF molecular orbitals are first transformed into corresponding orbitals so that each α-spin orbital is paired with only one β-spin orbital. Then, active orbitals (occupied or virtual) are automatically selected by setting a threshold for the overlap integrals of corresponding orbitals. With the concept of active orbitals, triple excitations can be divided into two subsets: (1) “active” triples involving at least one occupied active orbital and one virtual active orbital and (2) the remaining triples. The amplitudes of these two classes of triple excitations are obtained via two different approaches. When the present method is employed to study bond-breaking processes, it computationally scales as the seventh power of the system size, because the number of active orbitals involved in such processes is relatively small compared to the total number of the orbitals, and is usually independent on the system size. It has been applied to study the bond-breaking potential energy surfaces in the H8 model and five small molecules (HF, F2, CH4, H2O, and N2). For all systems under study, the overall performance of CCSD(T)-h is very competitive with that of CCSDT, and much better than that of the UHF-based CCSD(T)." @default.
- W2028293857 created "2016-06-24" @default.
- W2028293857 creator A5036163100 @default.
- W2028293857 creator A5040763625 @default.
- W2028293857 creator A5063143747 @default.
- W2028293857 creator A5081420738 @default.
- W2028293857 date "2010-03-18" @default.
- W2028293857 modified "2023-09-26" @default.
- W2028293857 title "A coupled cluster approach with a hybrid treatment of connected triple excitations for bond-breaking potential energy surfaces" @default.
- W2028293857 cites W1532595750 @default.
- W2028293857 cites W1708984004 @default.
- W2028293857 cites W1966708576 @default.
- W2028293857 cites W1969308406 @default.
- W2028293857 cites W1970162307 @default.
- W2028293857 cites W1972119807 @default.
- W2028293857 cites W1972352258 @default.
- W2028293857 cites W1972418687 @default.
- W2028293857 cites W1976828279 @default.
- W2028293857 cites W1977767660 @default.
- W2028293857 cites W1978455437 @default.
- W2028293857 cites W1983436443 @default.
- W2028293857 cites W1983469517 @default.
- W2028293857 cites W1983580579 @default.
- W2028293857 cites W1984142949 @default.
- W2028293857 cites W1985536153 @default.
- W2028293857 cites W1985623430 @default.
- W2028293857 cites W1986478848 @default.
- W2028293857 cites W1995860765 @default.
- W2028293857 cites W1997694862 @default.
- W2028293857 cites W1997698097 @default.
- W2028293857 cites W1999857092 @default.
- W2028293857 cites W1999880473 @default.
- W2028293857 cites W2000421880 @default.
- W2028293857 cites W2006885481 @default.
- W2028293857 cites W2007759164 @default.
- W2028293857 cites W2008117787 @default.
- W2028293857 cites W2011131906 @default.
- W2028293857 cites W2012039665 @default.
- W2028293857 cites W2012458244 @default.
- W2028293857 cites W2013183108 @default.
- W2028293857 cites W2013669215 @default.
- W2028293857 cites W2014231536 @default.
- W2028293857 cites W2015195977 @default.
- W2028293857 cites W2017245598 @default.
- W2028293857 cites W2018374212 @default.
- W2028293857 cites W2020109263 @default.
- W2028293857 cites W2020275252 @default.
- W2028293857 cites W2021577423 @default.
- W2028293857 cites W2022591290 @default.
- W2028293857 cites W2022950330 @default.
- W2028293857 cites W2024284538 @default.
- W2028293857 cites W2024324223 @default.
- W2028293857 cites W2033268971 @default.
- W2028293857 cites W2033597169 @default.
- W2028293857 cites W2035266424 @default.
- W2028293857 cites W2035681708 @default.
- W2028293857 cites W2035984905 @default.
- W2028293857 cites W2036032342 @default.
- W2028293857 cites W2041192156 @default.
- W2028293857 cites W2041591938 @default.
- W2028293857 cites W2042578479 @default.
- W2028293857 cites W2042876294 @default.
- W2028293857 cites W2043136861 @default.
- W2028293857 cites W2043325406 @default.
- W2028293857 cites W2043504437 @default.
- W2028293857 cites W2043673806 @default.
- W2028293857 cites W2044046954 @default.
- W2028293857 cites W2046197522 @default.
- W2028293857 cites W2046622163 @default.
- W2028293857 cites W2048953095 @default.
- W2028293857 cites W2051243493 @default.
- W2028293857 cites W2052332029 @default.
- W2028293857 cites W2052630019 @default.
- W2028293857 cites W2055936338 @default.
- W2028293857 cites W2058637118 @default.
- W2028293857 cites W2060280132 @default.
- W2028293857 cites W2061032090 @default.
- W2028293857 cites W2062340785 @default.
- W2028293857 cites W2069006374 @default.
- W2028293857 cites W2069220930 @default.
- W2028293857 cites W2071456370 @default.
- W2028293857 cites W2072699779 @default.
- W2028293857 cites W2074422198 @default.
- W2028293857 cites W2075908574 @default.
- W2028293857 cites W2079648646 @default.
- W2028293857 cites W2080618037 @default.
- W2028293857 cites W2083940276 @default.
- W2028293857 cites W2087606355 @default.
- W2028293857 cites W2088584870 @default.
- W2028293857 cites W2091828981 @default.
- W2028293857 cites W2092930273 @default.
- W2028293857 cites W2095228932 @default.
- W2028293857 cites W2097713051 @default.
- W2028293857 cites W2109931506 @default.
- W2028293857 cites W2110733790 @default.
- W2028293857 cites W2117441655 @default.
- W2028293857 cites W2153340582 @default.
- W2028293857 cites W2168830046 @default.
- W2028293857 cites W4230151690 @default.
- W2028293857 doi "https://doi.org/10.1063/1.3359851" @default.