Sentence examples for atomic orbital method from inspiring English sources

Using gauge independent atomic orbital method 1H-NMR chemical shifts have been calculated and correlated with the experimental chemical shifts with the linear correlation coefficient of 0.9453.

To obtain the NICS values, we have used the gauge-independent atomic orbital method, and the magnetic susceptibility tensors were calculated using the continuous set of gauge transformations method.

To obtain the nucleus independent chemical shift (NICS) values (from the NMR shielding tensors), we have used the GIAO (gauge-independent atomic orbital) method and the magnetic susceptibility tensors were calculated using the CSGT (continuous set of gauge transformations) method.

for (1) and (2) in the solid state were computed with the GIAO (gauge including the atomic orbital) method using GAUSSIAN09 (Frisch et al., 2009 ▶) at the DFT level with B3LYP/6-311 d, p) hybrid functional.

In addition, molecular geometry, tautomeric forms, 1H NMR and 13C NMR were calculated by DFT/GIAO (the gauge invariant atomic orbital) methods are in good agreement with the experimental values.

The calculations were performed with a linear combination of atomic orbitals method using pseudopotentials and the generalized gradient approximation for the exchange correlation potential.

The mechanism for CO or NO strong and weak chemisorptions on tungsten and platinum surfaces is discussed by the cluster model for metal surfaces on the basis of the local density functional scheme using the norm-conserving pseudo-potential in the linear combination of atomic orbitals method.

Chemical shieldings were calculated with the gauge-including atomic orbital (GIAO) method [32].

The gauge including atomic orbital (GIAO) method was used for the NMR calculations.

The NMR chemical shifts for 2TX and its monohydrated complexes were calculated with the "gauge-including atomic orbital" (GIAO) method [56, 57] at the MP2/6-311G d, p) level.

The NMR magnetic shielding and spin spin coupling constants were calculated using the gauge-independent atomic orbital (GIAO) method under DFT [30].