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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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Implemnetation of CPCM-X #222

Closed moabe84 closed 10 months ago

moabe84 commented 10 months ago

Hi Philipp, I came across this recent paper from the Grimme's group that introduces implementation of the CPCM-X solvation method. I'm wondering if it's already available in the package. It says it can be invoked by using the command line keyword “--cpcmx”.

Thanks, Mostafa

pprcht commented 10 months ago

It is not. The keyword described in the paper is for xtb only, so far.