<div>Dear Matt and Juerg,</div><div> </div><div>I tried both MEDIUM and HIGH print levels, it does not appear there. It is an interesting guess, because I do get a lot of warning messages with the higher print level which suggest that multiple operations are not implemented in semi-empirical calculations. I'll try the same input with another method to see if it works or not.</div><div> </div><div>Best Regards,</div><div>Mario </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">On Thursday, 3 December 2020 at 14:37:03 UTC jgh wrote: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi My guess: &QS METHOD AM1 &END QS Nobody cared to implement this for semi-empirical methods. regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">h...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href data-email-masked rel="nofollow">c...@googlegroups.com</a> wrote: ----- To: "cp2k" <<a href data-email-masked rel="nofollow">c...@googlegroups.com</a>> From: "Matt W" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 12/03/2020 03:29PM Subject: [CP2K:14337] Re: Spin Contamination Maybe print level medium? On Thursday, December 3, 2020 at 2:23:36 PM UTC <a href data-email-masked rel="nofollow">ma...@gmail.com</a> wrote: Dear Matt, Thank you for your anwser. That was my initial expectation as well, but for some reason my output does not contain the lines. I suspect that I am missing something in my input, would it be possible for your to go over it, I attached it with this post? It is a methoxy radical (something simple to understand how the input works). I did try to add the "multiplicity" keyword as well, but it seems that it is not necessary for this specific system as the results are the same. Thank You in Advance, Mario --------- &GLOBAL PROJECT OPT RUN_TYPE GEO_OPT PRINT_LEVEL LOW &END GLOBAL &FORCE_EVAL METHOD QS &DFT &POISSON PERIODIC NONE &END POISSON UNRESTRICTED_KOHN_SHAM TRUE &QS METHOD AM1 &END QS &SCF SCF_GUESS ATOMIC MAX_SCF 300 &END SCF &END DFT &SUBSYS &CELL ABC 50.0 50.0 50.0 PERIODIC NONE &END CELL &COORD O -6.7915710219 0.8550291655 0.3707621229 C -6.3610047229 2.0733410731 -0.0278225846 H -5.2321940112 2.0805647692 -0.0050313906 H -6.<a href="tel:(716)%20736-4006" value="+17167364006" target="_blank" rel="nofollow">7167364006</a> 2.<a href="tel:(843)%20347-0227" value="+18433470227" target="_blank" rel="nofollow">8433470227</a> 0.7171003965 H -6.7222180465 2.<a href="tel:(341)%20864-8071" value="+13418648071" target="_blank" rel="nofollow">3418648071</a> -1.0550067632 &END COORD &END SUBSYS &END FORCE_EVAL &MOTION &GEO_OPT MAX_ITER 300 &END GEO_OPT &END MOTION --------- On Thursday, 3 December 2020 at 14:15:15 UTC Matt W wrote: By default you should get information of the form Integrated absolute spin density : 1.2873281839 Ideal and single determinant S**2 : 0.750000 0.761094 at the end of a spin polarized SCF cycle. There is no spin purification or other methods available. Matt On Thursday, December 3, 2020 at 1:39:51 PM UTC <a href data-email-masked rel="nofollow">ma...@gmail.com</a> wrote: Dear CP2K Community, I have not managed to find a keyword to print out the spin contamination for radicals. I've tried keywords which have been mentioned in various threads within this forum, but I've been unsuccessful. Is there a specific keyword or maybe it is available for only specific methods? Best Regards, Mario -- 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">cp...@googlegroups.com</a>. To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/9399ea60-8594-4305-a4d7-66cd38eeb862n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=en-GB&q=https://groups.google.com/d/msgid/cp2k/9399ea60-8594-4305-a4d7-66cd38eeb862n%2540googlegroups.com&source=gmail&ust=1607092711803000&usg=AFQjCNHn8Khnfyss2AkO3_6ogKZngFRy2g">https://groups.google.com/d/msgid/cp2k/9399ea60-8594-4305-a4d7-66cd38eeb862n%40googlegroups.com</a>. </blockquote></div>