Implementation of Psolver: clarification on Transition region is needed
Related merge request: WIP:Implementation of Psolver !10
The original implementation of this feature is described in the paper from Fisicaro et at (J. Chem. Theory Comput. 2017). In the paper, they define the transition region as 4 times Delta. However, Siesta output (and the documentation) indicates that Delta (and not 4 times Delta) is being used as the transition region. Definition should be reviewed.
Related further information:
According to Fisicaro et al, the optimal Delta value found for a set of 274 neutral molecules is between 0.5-0.65a.u. (Transition region: 2-2.6a.u.). We have tested PSolvent-SIESTA to compute CH4 solvation energy. The agreement of solvation energy with published data is for a value of Delta (=transition region) of 0.8a.u.