<div dir="ltr">The use of pseudopotentials is responsible for this, oxygen core electrons 1s are not computed explicitly and not added to the energy.<div>Regards - Lucas</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">El vie, 15 jul 2022 a las 18:54, QuantumCom (<<a href="mailto:machinelearninghan@gmail.com">machinelearninghan@gmail.com</a>>) escribió:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Sir,<div><br></div><div>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?<br></div><div><br></div><div>Thank You.</div>

<p></p>

-- <br>
You received this message because you are subscribed to the Google Groups "cp2k" group.<br>
To unsubscribe from this group and stop receiving emails from it, send an email to <a href="mailto:cp2k+unsubscribe@googlegroups.com" target="_blank">cp2k+unsubscribe@googlegroups.com</a>.<br>
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/6892161d-61ba-4e4e-a401-2f030df174a8n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/6892161d-61ba-4e4e-a401-2f030df174a8n%40googlegroups.com</a>.<br>
</blockquote></div>

<p></p>

-- <br />
You received this message because you are subscribed to the Google Groups "cp2k" group.<br />
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>.<br />
To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAOFT4PJpLbv8D9nw5d4e37jUeVnPCH0HmCPJtpjX9sa%3DD387BQ%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAOFT4PJpLbv8D9nw5d4e37jUeVnPCH0HmCPJtpjX9sa%3DD387BQ%40mail.gmail.com</a>.<br />