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Classical free energies for the cage and prism isomers of water hexamercomputed by the self- consistent phonons (SCP) method and reversible scaling(RS) method are presented for several flexible water potentials. Both methodshave been augmented with a rotational correction for improved accuracy whenworking with clusters. Comparison of the SCP results with the RS resultssuggests a fairly broad temperature range over which the SCP approximation canbe expected to give accurate results for systems of water clusters, andcomplements a previously reported assessment of SCP. Discrepancies between theSCP and RS results presented here, and recently published replica exchangemolecular dynamics (REMD) results bring into question the convergence of theREMD and accompanying replica exchange path integral molecular dynamicsresults. In addition to the ever-present specter of unconverged results,several possible sources for the discrepancy are explored based on inherentcharacteristics of the methods used.

Water hexamer: Self-consistent phonons versus reversible scaling versus replica exchange molecular dynamics