[DFTB-Plus-User] About dftbp.cosmo file

[Sebastian Ehlert]

Hi Rafael,

> I have been exploring the new software version and did some geometry
> optimizations using the COSMO model to describe the solvent, but I'm
> struggling to understand the cavity data in the dftbp.cosmo file. It 
> seems that the $coord_car block corresponds to the optimized
> geometry, but I don't know about the $coord_rad and
> $segment_information parts. How do I interpret this output?

The $coord_car block corresponds to the current geometry, in case of an
optimization, this is the optimized one. Under $coord_rad you will find
the van-der-Waals radii used to construct the surface forming the
cavity and in $segment_information all grid points making up the
surface including their surface area, surface charge and the potential
they are feeling from the solute.

The cosmo file format is specific to Turbomole and COSMOtherm for
transfer of the cavity information in COSMO-RS solvation calculations.

All the best
Sebastian