The recent formalism of Stephens for the calculation of rotational strength in vibrational circular dichroism has been implemented, exploiting the analytical derivative technique for ab initio Hartree-Fock wavefunctions.
Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-Invariant Atomic Orbitals
โ Scribed by Devlin, F. J.; Ashvar, C. S.; Taylor, P. R.; Bak, K. L.; Frisch, M. J.; Stephens, P. J.
- Book ID
- 115446188
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 550 KB
- Volume
- 99
- Category
- Article
- ISSN
- 0022-3654
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