B3LYP simulation techniques

Using the hybrid ADMP/ONIOM technique, Rega et al. [104] have published the result of a molecular dynamics simulation at the B3LYP/6-31+G(d,p) level and with AMBER/TIP3P water model of a chloride anion embedded in a cluster of 256 water molecules. The time step was 0.25 fs and they have performed a 3 ps simulation after thermalization, allowing them to report the atom-atom radial distribution functions. 

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