ONIOM方法原理介绍.ppt

Gauge Invariant Atomic Orbital (GIAO) method: a particularly accurate method for NMR parameter calculations Two-layer ONIOM(MP2-GIAO:HF-GIAO) scheme, Karadakov et al. used the following expression to calculate ONIOM isotropic NMR chemical shieldings: This method was applied to calculate absolute isotopic (13C,?17O, and?19F) proton NMR chemical shieldings in the water dimer, ethanol, acetone, acrolein, fluorobenzene, and naphthalene. ONIOM(MP2-GIAO:HF-GIAO) was consistent with the full MP2-GIAO results. The ONIOM method has also been applied to compute accurate NMR chemical shifts of a