In this work we analyze how the choice of the active space in the Ε½ CASSCF the complete-active-space multiconfiguration self-consistent-field . Ε½ method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ε½ . energ
β¦ LIBER β¦
Proton Transfer Reactions in the Excited States
β Scribed by Haruo Shizuka; Seiji Tobita
- Publisher
- John Wiley and Sons
- Year
- 2006
- Weight
- 8 KB
- Volume
- 37
- Category
- Article
- ISSN
- 0931-7597
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