Global ETD Search
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Showing 1 to 2 of 2 for “"EOM-CC"”.
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An Exploration of Theoretical Spectra
… with single and double excitations(X2C-EOM-CCSD) formalism is presented including a discussion of the massively parallelized implementation available in the ChronusQuatum software package. In order to evaluate the accuracy of X2C-EOM-CCSD, we compare calculated, experimental, and TDDFT …
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Development and Application of Coupled Cluster Ground- and Excited-State Models
… particular emphasis on the development of high-accuracy quantum chemical models. The reliability of these methods often hinges on whether enough electron correlation is included in the truncated wave function. As an example, we investigate the structures of m-benzyne and its fluorinated …