Energy Unit

[QuantumCom]

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.

[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

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