Equation-of-motion coupled-cluster singles, doubles and(full) triples for doubly ionized and two-electron-attached states: a computational implementation
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Date
2025-01
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Abstract
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These variants have been implemented within both the (conventional) double precision (DP) and the single precision (SP) algorithms and will be available in the upcoming major release of {\sl Q-CHEM}. We present here the programmable expressions and some pilot application of for DIP and DEA EOM-CCSDT.
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Chemistry, Equation-of-motion coupled-cluster (EOM-CC), EOM-CCSDT, Doubly ionized states (DIP)