DFP Optimizations and Strategies for Building a Suitable Product

Overview

Teaching: 60 min
Exercises: 0 min

Questions

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Objectives

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Highlights

1. Cluster the trajectory (see phase 3)
2. Write out an unstripped frame centered on the origin
   • Build a parameter file!
3. Convert to TINKER XYZ
4. Build the regions.inp, connect.inp, tinker.key, and BASIS file.
5. Run an SP
6. Do a DFP for the reactant (phase 5)
7. Build the product from the optimized reactant (phase 5)
8. Compare the product and optimized reactant (phase 5)
9. QSM (phase 6)

Key Points

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