<div dir="ltr">To provide more information I'm sending my output, sorry for not including it in my previous message. <div> <div class="gmail_quote"><div dir="ltr">Em seg, 3 de ago de 2015 às 14:17, Henrique Junior <<a href="mailto:henri...@gmail.com">henri...@gmail.com</a>> escreveu: </div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"> I'm sorry if I'm bringing up a topic that was already discussed in previous threads: Broken Symmetry, but things are still a little confusing to me on how too do it in CP2K. NWChem approaches this problem by generating a state that has “an excess of beta electrons”[1] and you move your unpaired electrons to beta (spin down). At first I was thinking that CP2K was using a similar approach with &ALPHA and &BETA in &BS. Since I'm working with a system with no charge, S = 3, and two Cu(II) ( L-CuCl2-L) I have to investigate the magnetic coupling between copper centers at various possible distances in my unitary cell. Taking a look at the examples I tried this: &KIND Cu1 ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &BS &ALPHA NEL -1 -1 (3d9 – One unpaired electron up) L 0 2 N 4 3 &END &BETA NEL -1 -2 (3d8 – No unpaired electrons) L 0 2 N 4 3 &END &END &END KIND &KIND Cu2 ELEMENT Cu BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q11 &BS &ALPHA NEL -1 -2 (3d8 – No unpaired electrons) L 0 2 N 4 3 &END &BETA NEL -1 -1 (3d9 – One unpaired electron down) L 0 2 N 4 3 &END &END &END KIND Does that make any sense? Thank you so much [1] -- <a href="http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1680/" target="_blank">http://www.nwchem-sw.org/index.php/Special:AWCforum/st/id1680/</a> ---------------Henrique C. S. Junior - UFRRJ CP2K - 2.6 </div> -- 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+uns...@googlegroups.com" target="_blank">cp2k+uns...@googlegroups.com</a>. To post to this group, send email to <a href="mailto:cp...@googlegroups.com" target="_blank">cp...@googlegroups.com</a>. Visit this group at <a href="http://groups.google.com/group/cp2k" target="_blank">http://groups.google.com/group/cp2k</a>. For more options, visit <a href="https://groups.google.com/d/optout" target="_blank">https://groups.google.com/d/optout</a>. </blockquote></div></div></div><div dir="ltr">-- </div>Henrique C. S. Junior