[CP2K-user] [CP2K:17325] Energy Unit

QuantumCom machinelearninghan at gmail.com
Fri Jul 15 21:54:23 UTC 2022

Dear Sir,

In Cp2k, the energy of H2O(O 0 0 0, H 0.7 0.7 0, H -0.7 0.7 0) gives Total 
FORCE_EVAL ( QS ) energy [a.u.]: -17.162760473845406. However, general 
textbooks use -75.3125879121 hartree as the total energy for H2O. Where 
does the difference between these two figures come from?

Thank You.

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