The rate-limiting hydride shift step of the xylose isomerase catalytic reaction was studied with our fragment self-consistent field method designed for very large electronic systems. The method is based on a model partitioning the enzyme and the surrounding biophase into central, polarizable and non
A Complete Active Space Self-Consistent Field (CASSCF) Study of the Reaction Mechanism of the α-Alkynone Rearrangement
✍ Scribed by Jose Kaneti
- Publisher
- John Wiley and Sons
- Year
- 2000
- Tongue
- German
- Weight
- 80 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0018-019X
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📜 SIMILAR VOLUMES
In this work we analyze how the choice of the active space in the Ž CASSCF the complete-active-space multiconfiguration self-consistent-field . Ž method and CASPT2 the second-order perturbation theory based on the . CASSCF reference wave function calculations affects the computed potential Ž . energ
A detailed study of the type and extent of electronic reorganization created by macroscopic solvation of a prototypical carbonyl solute is carried out within the framework of the semiempirical multiconfiguration self-consistent reaction-field model. The solvation causes additional polarization of th