[CP2K-user] [CP2K:21123] Unable to optimise Cr(III) dimer complex
Naina Sethi
sethinaina336 at gmail.com
Fri Feb 7 14:00:19 UTC 2025
Dear all,
I have a dimer molecule in which two Cr(III) centers are present and
bridged by a thiosemiquinoid ligand. However, the wave function does not
converge even after 1000 steps.
Is there anything I am missing out on in the input? Please suggest what the
issue can be. I am attaching the input and outputs.
Thanks in advance.
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