MP2 CPASSERT failed
katarína stančiaková
stanc... at gmail.com
Sun Oct 29 11:50:45 UTC 2017
Dear CP2K users,
I am trying to run MP2 calculations. My ultimate goal is to run geometry
optimization (therefore I chose RI implemetation), however so far I was not
able to get even calculated energy of my system. At first I run scf
optimization with HF and then I wanted to use that wavefunction as the
input for MP2. It seems that at the beginning it works fine, but then the
job crashes and I dont understand what the error message means. I would
appreciate any help with that.
Input/output files are attached. Thank you!
Katarina
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