The singlet-triplet gap in trimethylenmethane and the ring-opening of methylenecyclopropane: a multireference Brillouin-Wigner coupled cluster study.
We performed an ab initio study of the singlet-triplet gap in trimethylenmethane (TMM) and of the ring-opening of methylenecyclopropane by the multireference BWCC method. Since the singlet states of TMM and intermediates between TMM and methylenecyclopropane have a strong multiconfigurational character, it is necessary to use a multireference method. The cc-pVDZ and cc-pVTZ basis sets were used. We compared our results with experiments, where available, and with previous calculations performed by MCSCF and spin-flip coupled-cluster-type methods.
Brabec
Jirí
J
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic, Dolejskova 3, 18223 Prague 8, Czech Republic.
Pittner
Jirí
J