The equation-of-motion coupled cluster (EOM-CC) theory is widely used to compute excitation energies of atoms and molecules.   It is also provides a useful means to address many states of doublet and triplet radicals, or to calculate ionization potentials and electron affinities.   This talk provides a brief review of EOM-CC, especially with regards to the accuracy that one obtains at the common CCSD level of approximation, and then presents results obtained with higher-levels of theory.    A recent and computationally efficient implementation of the full EOM-CCSDTQ level is presented, along with other methods intermediate between EOM-CCSD and EOM-CCSDTQ.    The accuracy of the results obtained with these methods is discussed and recommendations are made for applications.

Equation of motion coupled-cluster theory: Adventures beyond the CCSD level

2019 Spring National Meeting

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