Just an oxygen molecule, computing a triplet state. <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Wednesday, June 22, 2022 at 10:22:56 AM UTC+2 Matthias Krack wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;"> <div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"> <div> Hi Lenard The overall multiplicity of the system is defined with the <a href="https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html#MULTIPLICITY" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT.html%23MULTIPLICITY&source=gmail&ust=1655981429374000&usg=AOvVaw00aA1AzOiP2H3gUb_f_n88"> MULTIPLCITY</a> keyword. The &BS section can be used in addition to obtain an improved initial electronic density guess or to preset a desired atomic magnetization, i.e. a specific d or f orbital occupation pattern, e.g. for first-row transition metal atoms or for lanthanides and actinides. Can you give an explicit example for the type of system you want to setup? Matthias</div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><div> <div style="border:none;border-top:solid #b5c4df 1.0pt;padding:3.0pt 0cm 0cm 0cm"> From: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> on behalf of ASSIDUO Network <<a href data-email-masked rel="nofollow">lenardc...@gmail.com</a>> Reply to: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Date: Wednesday, 22 June 2022 at 09:50 To: "<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> Subject: [CP2K:17201] Understanding the &BS section </div> <div> </div> Hi there, I was going through the &BS ALPHA and BETA sections, and I don't really understand how to set up a spin polarized triplet state from these sections. I checked some tutorials available and some questions asked here, and I am still confused. Can someone point me to some literature to read to figure it out or explain it to me? Kind regards, <div> Lenard </div> </div></div><div lang="en-CH" link="blue" vlink="purple" style="word-wrap:break-word"><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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/4338962b-4e0a-4b3e-9c7e-f6aa64e6e0cen%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en&q=https://groups.google.com/d/msgid/cp2k/4338962b-4e0a-4b3e-9c7e-f6aa64e6e0cen%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1655981429374000&usg=AOvVaw3w2T3_O2hd4Jltlxeh0VIo"> https://groups.google.com/d/msgid/cp2k/4338962b-4e0a-4b3e-9c7e-f6aa64e6e0cen%40googlegroups.com</a>. </div> </div> </blockquote></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+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/44c4d2c8-ae0d-46ab-8734-be99070c17f3n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/44c4d2c8-ae0d-46ab-8734-be99070c17f3n%40googlegroups.com</a>.