[CP2K-user] [CP2K:18381] problem with basis set
'AMIT KUMAR' via cp2k
cp2k at googlegroups.com
Wed Jan 25 05:24:18 UTC 2023
I want to simulate the water molecule at aug--DZVP-GTH basis set with blyp
functional, but
after one step there is a drastic change in temperature and kinetic energy
occurs.
I have attached the input file and energy file below. what I have done
wrong.
Thanks a lot
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