Towards the multireference Brillouin-Wigner coupled-clusters method with iterative connected triples: MR BWCCSDT-alpha approximation.
We developed and implemented an approximation of the state-specific Brillouin-Wigner coupled-cluster method with singles, doubles, and triples, called MRBWCCSDT-alpha, for a general number of closed- and open-shell reference configurations. The accuracy of the method is assessed on the calculation of the oxygen molecule in the X3sigma(g-), a1delta(g), and b1sigma(g+) states and the results of this multireference treatment are compared with previous MRBWCCSD results and with those obtained by the doubly ionized similarity transformed equation-of-motion CCSD and multireference configuration interaction methods and with experimental spectroscopic data. Explicit tests of the size-extensivity of the MRBWCCSDT-alpha method with iterative size-extensivity correction are also performed.
Pittner
Jirí
J
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic. jiri.pittner@jh-inst.cas.cz
Demel
Ondrej
O