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