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 presented. Where does the difference between these two figures come from? -- You received this message because you are subscribed to the Google Groups "cp2k" group. To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com">cp2k+unsubscribe@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/ef94c265-adc0-4e19-ab04-83ac6e5999c8n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/ef94c265-adc0-4e19-ab04-83ac6e5999c8n%40googlegroups.com</a>.