DCOSMO_RS

[martijn]

Hi,

Am I reading the manual correctly and does one use the default epsilon (epsilon infinity, metallic boundary conditions) for every solvent when running DCOSMO_RS calculations rather than selecting the specific dielectric perimittivity of the specific solvent?

Thanks in advance,

Martijn

[diedenho]

Dear Martijn,

the idea is to use the epsilon of the solvent. The pre-defined  potential files (e.g. benzene_25.pot) contain the dielectric constant of the solvent.
It s used in eq. 6 of https://pubs.acs.org/doi/10.1021/jp511158y because the parabolic part of the potential is described well by the COSMO model.

Hope that helps,

Michael

[martijn]

Thanks Michael. That makes sense and is the dielectric permittivity value is in the pot file I don't have to separately define it.

Best,

Martijn