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

Rafael Bicudo Ribeiro rafael.bicudo.ribeiro at usp.br
Wed May 19 23:43:01 CEST 2021


Hello all,

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?

Thanks for your attention,

Rafael Bicudo.
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