This article deals with the calculation of the shielding tensor of nuclear magnetic Ž . resonance NMR spectroscopy based on a scalar relativistic two-component Pauli-type Hamiltonian. A complete formulation of the method within the framework of the gauge Ž . including atomic orbitals GIAO is given.
✦ LIBER ✦
Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes
✍ Scribed by Raugei, Simone ;Kim, Dongsup ;Klein, Michael L.
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 346 KB
- Volume
- 21
- Category
- Article
- ISSN
- 1611-020X
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We present a time-dependent density-functional theory TDDFT with ## Ž . Ž . optimized effective potential OEP and self-interaction correction SIC for nonperturbative treatment of multiphoton and nonlinear optical processes of manyelectron systems in intense laser fields. The resulting TDOEPrKLI-SI