I'm struggling to get COSMO segment surface charge densities that I need to create the sigma profiles in COSMO-SAC.

I am not a chemist by training, so please explain like I am five. I've read papers that used DFT to accomplish that, I have a general understanding of DFT but not enough to parametrize it with ease. Any help will be highly appreciated!

  • 1
    $\begingroup$ +1 This question might be more suitable for mattermodeling.stackexchange.com imho. Duplicate posting is usually discouraged here, so if you wish to ask the question on that site, then please raise a flag and ask for migration. $\endgroup$
    – S R Maiti
    Commented Feb 21, 2022 at 21:28
  • 4
    $\begingroup$ I’m voting to close this question because this is better suited for the Matter Modeling Stack Exchange (very specific to a program and not directly chemistry-related). $\endgroup$ Commented Feb 22, 2022 at 1:22


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