Update QCG for aISS use (xTB-IFF becomes outdated)

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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Update QCG for aISS use (xTB-IFF becomes outdated) #144

Closed cplett closed 1 year ago

cplett commented 1 year ago

To use the automated Interaction Site Screening (aISS) instead of the xTB-IFF stand-alone, the xtb version 6.5.0 or newer is required. If the xTB-IFF should still be used, the "-xtbiff' flag has to be provided.