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Chemical Reviews, Vol.99, No.1, 293-352, 1999
Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants
Keywords:NUCLEAR-MAGNETIC-RESONANCE;DENSITY-FUNCTIONAL THEORY;GAUSSIAN-BASIS SETS;CORRELATED MOLECULAR CALCULATIONS;LONDONATOMIC ORBITALS;ANO BASIS-SETS;CONSISTENT-FIELD CALCULATIONS;CHEMICAL-SHIFT CALCULATIONS;DEPENDENT BASIS-SETS;2ND-ORDERPERTURBATION-THEORY