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Molecular gradients for semiempirical CI wavefunctions with floating occupation molecular orbitals

Transition Metal ChalcogenidesEngineeringPhysicsNatural SciencesMolecular GradientsOccupation Molecular OrbitalsAtomic PhysicsSemiempirical Ci WavefunctionsPhysical ChemistryComputational ChemistryQuantum ChemistryChemistryElectronic StructureAb-initio Method