Analytic gradients for EOM-DEA-CCSD and EOM-DIP-CCSD: Theory, implementation, and application to diradicals.

Equation-of-motion coupled-cluster theory with single and double excitations (EOM-CCSD) provides a robust framework for describing a wide range of electronically excited and open-shell states. Among its various formulations, the double electron-attac…

Preview only. Read the full abstract at the source