HvD: Set zeta to 0.85 by default. This value seems to produce reasonable Born solvation energies for +1 ions. For -1 ions zeta should be quite a bit smaller. However, this seems to distort the proportionality quite a bit. In practice the solvation energy is strongly dependent on the ion radii. The problems with the -1 ions suggest that maybe the ion radii are more problematic than the value of zeta.
HvD: Set zeta to 0.85 by default. This value seems to produce reasonable
Born solvation energies for +1 ions. For -1 ions zeta should be quite a bit
smaller. However, this seems to distort the proportionality quite a bit.
In practice the solvation energy is strongly dependent on the ion radii.
The problems with the -1 ions suggest that maybe the ion radii are more
problematic than the value of zeta.





rangsimanketkaew/NWChem