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Efficient Calculation of the Rotational g Tensor from Auxiliary Density Functional Theory

✍ Scribed by Zuniga-Gutierrez, Bernardo; Camacho-Gonzalez, Monica; Simon-Bastida, Patricia; Bendana-Castillo, Alfonso; Calaminici, Patrizia; Köster, Andreas M.


Book ID
125505672
Publisher
American Chemical Society
Year
2014
Tongue
English
Weight
336 KB
Volume
119
Category
Article
ISSN
1089-5639

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The first application of the density functional theory (DFT) to the calculation of atomic axial tensors (AATs) is reported. Analytical derivative methods and gauge-invariant atomic orbitals (GIAOs) are employed. DFT/GIAO AATs for trans-2,3 d2-oxirane calculated using a [8s6p3d/6s3p] basis set and th