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20242026
most citedQDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications

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physics.chem-ph2024

Two-component relativistic equation-of-motion coupled cluster for electron ionization

Stephen H. Yuwono, Run R. Li, Tianyuan Zhang +2

We present an implementation of relativistic ionization-potential (IP) equation-of-motion coupled-cluster (EOMCC) with up to 3-hole--2-particle (3h2p) excitations that makes use of…