Ab Initio Calculations on Heteroatomic Systems Using Density Functional Theory and Diffuse Basis Functions
β Scribed by Warner, Philip M.
- Book ID
- 120003405
- Publisher
- American Chemical Society
- Year
- 1996
- Tongue
- English
- Weight
- 104 KB
- Volume
- 61
- Category
- Article
- ISSN
- 0022-3263
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π SIMILAR VOLUMES
Relative conformational energies of n-butane, n-pentane and n-hexane were calculated by the DFT method (Becke's exchange and Lee, Yang and Parr's correlation functionals) with the 6-31G \* basis set. The calculated energies were compared with experimental values and ab initio calculations. The DFr r
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