<div dir="ltr"><div>Dear Matt, thank you for your explanations. I'll try than the UKS= .TRUE option. One question still remains to me: How does DFT guarantee that the charges set according to lowest E locations are at the chemically right places as e.g. one negative charge on one oxygen of COO- and two positive ones on Fe2+?</div><div><br></div><div>Cheers,</div><div><br></div><div>Lukas<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Am Mi., 14. Sept. 2022 um 18:57 Uhr schrieb Matt Watkins <<a href="mailto:mattwatkinsuk@gmail.com">mattwatkinsuk@gmail.com</a>>:<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 Lukas,<div>in DFT you cannot specify individual charges - they get assigned to the 'best' (lowest energy) locations. You can only specify the overall charge of the system and the multiplicity (S(S+!)) by the CHARGE and MULTIPLICITY keywords in the DFT section - if MULTIPLICITY is not 1 you need to also set UKS = .TRUE.</div><div>Matt</div><div><br><br></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, 14 September 2022 at 17:12:25 UTC+1 <a href="mailto:mdsimula...@gmail.com" target="_blank">mdsimula...@gmail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Can you submit your input?<br><br><div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, September 14, 2022 at 9:19:58 AM UTC-4 <a rel="nofollow">krieger...@googlemail.com</a> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div>Dear all, I am a master student in physics and completely new to cp2k. I would like to perform an electronic structure calculation of heme in a quintuplet state (S=2). I then get the error "<span><span>LSD: try to use a different multiplicity" and I assume that it is due to the fact that cp2k treats the Fe2+-ion in the centre of the heme group as a uncharged Fe-atom. Does someone know how to adjust the charge for the iron-ion and in worst case also the (partial) charges of the C, H, N and O-atoms inside the molecule so that cp2k takes the correct number of electrons?</span><br></span></div><div><br></div><div>Thanks in advance,</div><div><br></div><div>Lukas<br><span></span></div><div><span></span></div></blockquote></div></blockquote></div>
<p></p>
-- <br>
You received this message because you are subscribed to a topic in the Google Groups "cp2k" group.<br>
To unsubscribe from this topic, visit <a href="https://groups.google.com/d/topic/cp2k/R3d3eUC-OXs/unsubscribe" target="_blank">https://groups.google.com/d/topic/cp2k/R3d3eUC-OXs/unsubscribe</a>.<br>
To unsubscribe from this group and all its topics, 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/8c817eca-dc6f-4998-be3b-3e72cf068ae3n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank">https://groups.google.com/d/msgid/cp2k/8c817eca-dc6f-4998-be3b-3e72cf068ae3n%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/CAGwKOOaKsi23K9tVHWaqBS-3_%2B%3DFYZxVnUZia_Ji-zXuqdGbZA%40mail.gmail.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/CAGwKOOaKsi23K9tVHWaqBS-3_%2B%3DFYZxVnUZia_Ji-zXuqdGbZA%40mail.gmail.com</a>.<br />