[CP2K-user] [CP2K:20771] MP2 atomic energy

Niamh O'Neill niamh97oneill at gmail.com
Mon Oct 14 17:32:13 UTC 2024


Dear CP2K developers,

I am having issues trying to compute the atomic energy of carbon with MP2 
and get the error attached below (slurm-6136536.out).
I attach below the MP2 output (MP2.out), MP2 error (slurm-6136536.out), MP2 
input file (MP2.inp), initial configuration (init.xyz), the PBE restart 
file (PBE-TZ-RESTART.wfn) and the basis set file (BASIS).

Thank you in advance for any help you can give.
Best wishes,
-Niamh

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