Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method
Journal of Chemical Physics, ISSN: 0021-9606, Vol: 115, Issue: 18, Page: 8263-8266
2001
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- 68Captures
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Article Description
Coupled cluster theory was used to formulate the equations of motion for excited electronic states. The equation-of-motion coupled-cluster method with full inclusion of single, double and triple (EOM-CCSDT) excitations was tested on vertical excitation energies of N and CO molecules. Analysis of the vertical excitation energies obtained with full EOM-CCSDT method suggested that triple excitations significantly reduces the error introduced at EOM-CCSD level.
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