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ZORA double zeta basis sets for fifth row elements: Application in studies of electronic structures of atoms and molecules

R. Centoducatte, A.Z. de Oliveira, F.E. Jorge, Giuseppi Gava Camiletti

2021Computational and Theoretical Chemistry20 citationsDOI

Topics & Concepts

ChemistryBasis setHamiltonian (control theory)Valence (chemistry)Valence electronElectronMoleculeComputational chemistryAtomic physicsScalar (mathematics)Quantum mechanicsMolecular physicsDensity functional theoryPhysicsGeometryMathematicsOrganic chemistryMathematical optimizationAdvanced Chemical Physics StudiesX-ray Diffraction in CrystallographyCrystallography and molecular interactions
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