TURBOMOLE Users Forum
TURBOMOLE Modules => Treatment of Solvation Effects with COSMO => Topic started by: lor5 on April 11, 2021, 12:24:53 PM
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Hi,
I just created a .cosmo file of my molecule using B97-3c/def2-mTZVP QM level using TMoleX.
Given that these settings are not in line with the recommended / given parameterisations of COSMOtherm, would it be possible to create a .ctd file with my parameters please? What can be done in such cases?
Thanks!
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Hello,
COSMOtherm parametrization is done by the COSMOtherm developers, so you could contact the support of this software.
But the quality of COSMO-RS will most likely not be very different to the default parametrizations COSMOtherm provides.
What property are you interested in? For example for reactions it is recommended to use higher-level methods (of whatever kind) for the gas phase and COSMO-RS just to close the thermodynamic cycle (from gas phase to solution and back). See e.g. https://pubs.acs.org/doi/10.1021/acs.joc.1c00119
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Hi,
Thanks for the information.
My objectives are mainly solubility and co-crystal prediction. I used B97-3c/def2-mTZVP QM level because I need to repeat this process on a relative large number of molecules.