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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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Additions to CREGEN, --ohess rruntype
#263
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pprcht
closed
7 months ago
pprcht
commented
7 months ago
Introduce a module to load an interface for the CREGEN routine.
Addition of a dedicated
--ohess
runtype, analogous to xtb's version of it.
--ohess
runtype, analogous to xtb's version of it.