Additional global internal contraction in variations of multireference equation of motion coupled cluster theory

O Demel, D Datta, M Nooijen - The Journal of Chemical Physics, 2013 - pubs.aip.org
are presented that include additional correlation effects into the global, internally contracted
similarity transformation, induced by the cluster operators. As a result the final uncontracted
diagonalization space can be more compact than in the parent MR-EOMCC approach. A
wide range of applications, including transition metal atomic excitation spectra, a large set of
valence excited states of organic compounds, and potential energy surfaces of ground and
excited states of butadiene, is presented to benchmark the applicability of the parent MR …
以上显示的是最相近的搜索结果。 查看全部搜索结果