COSMO calculations

[pw0908]

Hi All!

I'm one of the developers of Clapeyron.jl (https://github.com/ypaul21/Clapeyron.jl) where we support the COSMO-SAC family of models. There are quite unique as their input is what is referred to as a sigma profile, which is typically obtained from quantum chemistry calculations (https://pubs.acs.org/doi/abs/10.1021/ie001047w). I haven't heard of any open-source package capable of performing these calculations, obtaining the sigma profiles and calculating the activity coefficients. Given both Clapeyron.jl and Fermi.jl are both written in Julia, I believe it would be a very clean implementation of this approach.

I myself am completely unfamiliar with the work required to perform these quantum chemistry calculations but I believe, if this feature were available in some capacity, it would be extremely useful to the academic community!