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Achieving ionization potentials with near-CCSD(T) accuracy at a fraction of the computational cost could revolutionize how we approach electronic structure calculations.
Forget expensive coupled cluster calculations: this new embedding scheme uses pCCD densities to efficiently model strongly correlated systems.
EOM-fpCCSD delivers EOM-CCSD-level accuracy for charge-transfer states and surpasses it for doubly excited states, all while being computationally cheaper and more stable.