A periodic equation-of-motion coupled-cluster implementation applied to <i>F</i>-centers in alkaline earth oxides

We present an implementation of the equation motion coupled-cluster singles and doubles (EOM-CCSD) theory using periodic boundary conditions a plane wave basis set. Our EOM-CCSD is applied to study F-centers in alkaline earth oxides employing supercell approach. The convergence calculated electronic excitation energies for neutral color centers MgO, CaO, SrO crystals with respect orbital set system size explored. discuss extrapolation techniques that approximate complete limit reduce finite errors. findings demonstrate can predict optical absorption good agreement experiment. Furthermore, we emission corresponding decay from triplet singlet states responsible photoluminescence properties. are compared experimental theoretical results available literature.