Results are presented for NMR shielding constant calculations in the framework of uncoupled density functional theory with two different choices of the gauge origins for molecular orbitals. The calculations were carried out using a modified version of the program dehlon. The approaches presented arc
Calculations of chemical shieldings: Theory and applications
โ Scribed by Facelli, Julio C.
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 308 KB
- Volume
- 20A
- Category
- Article
- ISSN
- 1043-7347
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