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Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

Open-shell Coupled-cluster SinglesCluster ScienceAnalytic Energy GradientsEngineeringPhysicsNatural SciencesApplied PhysicsCluster ChemistryComputational ChemistryReference FunctionsQuantum ChemistryEnergy MinimizationAb-initio MethodMany-body Problem