What is the best way to find the global minimum structure(or get close to it) for an ion and N waters? (i.e. ion cluster in vacuum)
- For example, consider Flouride ion cluster with N=5 waters.
- I want to determine the global minimum structure (using Gaussian09 for a given level of theory and basis set).
- This helped me get started (Geometry optimization: dependence on initial geometry), but initial geometry sampling is easier for molecules compared to clusters.
- What is an intelligent way to generate reasonable initial configurations for this cluster (say for N=4,5,6)?
- Constraint: My computational resources allows me to optimize about 10 structures at a given time for a reasonable level of DFT theory. I might be able to do a maximum of 100-200 optimizations.