How to calculate the QCG of mixed solvents?

crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.

https://crest-lab.github.io/crest-docs/

GNU Lesser General Public License v3.0

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How to calculate the QCG of mixed solvents? #319

Open zdworld opened 2 months ago

zdworld commented 2 months ago

Hello, I want to calculate the solvation free energy of a solute in a mixed solvent. Is there any method to modify the input file or the commnad? Thank you. WuHan.

cplett commented 1 week ago

Hi, Currently, there is no specific option for treating mixed solvents with the QCG.

zdworld commented 1 week ago

Thank you, i have got that is a extremly complicated problem.