Matches in SemOpenAlex for { <https://semopenalex.org/work/W2782833875> ?p ?o ?g. }
- W2782833875 endingPage "709" @default.
- W2782833875 startingPage "693" @default.
- W2782833875 abstract "Internally contracted multireference coupled cluster (icMRCC) theory is embedded within multireference perturbation theory (MRPT) to calculate energy differences in large strongly correlated systems. The embedding scheme is based on partitioning the orbital spaces of a complete active space self-consistent field (CASSCF) wave function, with a truncated virtual space constructed by transforming selected projected atomic orbitals (PAOs). MRPT is applied to the environment using a subtractive embedding approach that also allows for multilayer embedding. Benchmark calculations are presented for biradical bond dissociation, spin splitting in a heterocyclic carbene and hydrated Fe(II), and for the super-exchange coupling constant in solid nickel oxide. The method is further applied to two large transition metal complexes with a triple-ζ basis set: an iron complex with 175 atoms and 2939 basis functions, and a nickel complex with 231 atoms, and 4175 basis functions." @default.
- W2782833875 created "2018-01-26" @default.
- W2782833875 creator A5037456696 @default.
- W2782833875 creator A5053392592 @default.
- W2782833875 creator A5071087761 @default.
- W2782833875 creator A5080913627 @default.
- W2782833875 creator A5088801093 @default.
- W2782833875 date "2018-02-02" @default.
- W2782833875 modified "2023-09-26" @default.
- W2782833875 title "Embedded Multireference Coupled Cluster Theory" @default.
- W2782833875 cites W1521857819 @default.
- W2782833875 cites W152584252 @default.
- W2782833875 cites W1557339197 @default.
- W2782833875 cites W1575110448 @default.
- W2782833875 cites W1585237846 @default.
- W2782833875 cites W1604179123 @default.
- W2782833875 cites W1921556867 @default.
- W2782833875 cites W1963899810 @default.
- W2782833875 cites W1964563936 @default.
- W2782833875 cites W1965378620 @default.
- W2782833875 cites W1965836613 @default.
- W2782833875 cites W1967237818 @default.
- W2782833875 cites W1969625288 @default.
- W2782833875 cites W1969880220 @default.
- W2782833875 cites W1970926733 @default.
- W2782833875 cites W1971012689 @default.
- W2782833875 cites W1978663449 @default.
- W2782833875 cites W1979368979 @default.
- W2782833875 cites W1980905694 @default.
- W2782833875 cites W1981218242 @default.
- W2782833875 cites W1981936878 @default.
- W2782833875 cites W1983809391 @default.
- W2782833875 cites W1984964490 @default.
- W2782833875 cites W1988091937 @default.
- W2782833875 cites W1988746357 @default.
- W2782833875 cites W1990678100 @default.
- W2782833875 cites W1992872121 @default.
- W2782833875 cites W1992996545 @default.
- W2782833875 cites W1993135278 @default.
- W2782833875 cites W1993206622 @default.
- W2782833875 cites W1993720892 @default.
- W2782833875 cites W1995624711 @default.
- W2782833875 cites W1996149646 @default.
- W2782833875 cites W1998435134 @default.
- W2782833875 cites W1998705691 @default.
- W2782833875 cites W1998839097 @default.
- W2782833875 cites W1999440372 @default.
- W2782833875 cites W2001908215 @default.
- W2782833875 cites W2002019292 @default.
- W2782833875 cites W2002271791 @default.
- W2782833875 cites W2002839317 @default.
- W2782833875 cites W2003555872 @default.
- W2782833875 cites W2003791725 @default.
- W2782833875 cites W2004303971 @default.
- W2782833875 cites W2005227604 @default.
- W2782833875 cites W2006672822 @default.
- W2782833875 cites W2007080527 @default.
- W2782833875 cites W2008560164 @default.
- W2782833875 cites W2012778107 @default.
- W2782833875 cites W2014776843 @default.
- W2782833875 cites W2019073626 @default.
- W2782833875 cites W2023006311 @default.
- W2782833875 cites W2024406224 @default.
- W2782833875 cites W2025158009 @default.
- W2782833875 cites W2028046413 @default.
- W2782833875 cites W2028302592 @default.
- W2782833875 cites W2029751123 @default.
- W2782833875 cites W2030532886 @default.
- W2782833875 cites W2033665710 @default.
- W2782833875 cites W2034081343 @default.
- W2782833875 cites W2034426974 @default.
- W2782833875 cites W2035611743 @default.
- W2782833875 cites W2037003298 @default.
- W2782833875 cites W2037210960 @default.
- W2782833875 cites W2037365376 @default.
- W2782833875 cites W2038922877 @default.
- W2782833875 cites W2039001221 @default.
- W2782833875 cites W2040047568 @default.
- W2782833875 cites W2040216034 @default.
- W2782833875 cites W2040654649 @default.
- W2782833875 cites W2041511502 @default.
- W2782833875 cites W2043030248 @default.
- W2782833875 cites W2045191202 @default.
- W2782833875 cites W2046058551 @default.
- W2782833875 cites W2046622163 @default.
- W2782833875 cites W2046634321 @default.
- W2782833875 cites W2046679184 @default.
- W2782833875 cites W2047026854 @default.
- W2782833875 cites W2047280630 @default.
- W2782833875 cites W2047748672 @default.
- W2782833875 cites W2048358722 @default.
- W2782833875 cites W2049719036 @default.
- W2782833875 cites W2051891162 @default.
- W2782833875 cites W2052425979 @default.
- W2782833875 cites W2054454564 @default.
- W2782833875 cites W2056294916 @default.
- W2782833875 cites W2057317197 @default.
- W2782833875 cites W2058467910 @default.