[CP2K-user] [CP2K:22004] Geometric optimization -> Single point energy calc: Changing basis and reading in coordinates
Andreas Döll
andreasm.doell at gmail.com
Thu Dec 18 18:36:43 UTC 2025
Dear cp2k community,
I want to do a geometric optimization using a less expensive basis set,
then after it is finished run a single point calculation using a more
expensive basis set/exchange etc.
How can I in one script finish the optimization and then change basis set
and even how do I read in the final coordinates after the optimization? Can
this be done in one singular script?
Should I use the restart file?
Cheers,
Andreas
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