Questions tagged [potential-energy-surface]
Questions about potentiology.
3
questions
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answers
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Candidate structures for global minimum determination
What are the best packages that can generate candidate structures for quantum chemical optimization (DFT or CCSD) to find the global minimum? I am working on the gas-phase small inorganic clusters (...
- 151
12
votes
2
answers
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Permissible amount of forces on ions in a relaxed structure
An equilibrium structure would be at a local minimum but that doesn't happen with all relaxation calculations. Relaxed structures tend to have some resultant forces on ions. What amount of these ...
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votes
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answer
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3D Poisson equation solver for arbitrary charge distribution?
I am trying to compute the electrostatic potential profile from a distribution of point-charges that were output from an MD simulation. Does anyone know of ready-made Poisson solver packages that are ...
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