TURBOMOLE Users Forum

TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: kany on June 10, 2015, 06:13:21 PM

Title: parameterization of COSMO
Post by: kany on June 10, 2015, 06:13:21 PM
Hi there,

I'm wondering if someone can tell me how COSMO is parameterized (basis set, level of theory) or if there is a publication where it is discussed in detail.

My question is related to a publication from 2010 "Comment on the Correct Use of Continuum Solvent Models" by Ho et al. (J. Phys. Chem. A 2010, 114, 13442–13444) where it is stated that the solvation energy should always be calculated at the same level of theory as the CSM is parameterized.

Thanks a lot.
Mauro

Title: Re: parameterization of COSMO
Post by: christof.haettig on October 01, 2015, 11:05:45 AM
There is even a book about it, written by Andreas Klamt.