Author Topic: Parameterisation in COSMOtherm  (Read 379 times)

lor5

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
Parameterisation in COSMOtherm
« on: April 11, 2021, 12:24:53 PM »
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!


uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 492
  • Karma: +0/-0
Re: Parameterisation in COSMOtherm
« Reply #1 on: April 13, 2021, 04:58:54 PM »
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

lor5

  • Newbie
  • *
  • Posts: 2
  • Karma: +0/-0
Re: Parameterisation in COSMOtherm
« Reply #2 on: April 14, 2021, 08:25:51 PM »
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.