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

[Lucas Lodeiro]

The use of pseudopotentials is responsible for this, oxygen core electrons
1s are not computed explicitly and not added to the energy.
Regards - Lucas

El vie, 15 jul 2022 a las 18:54, QuantumCom (<machinelearninghan at gmail.com>)
escribió:

> 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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