Dear all,<div><br /></div><div>What is going on at present?</div><div><br /></div><div>The <a href="https://xtb-docs.readthedocs.io/en/latest/spgfn.html#spgfnn-xtb">xTB site</a> states that spin-polarized calculations with tblite are possible, and spin-dependent Hamiltonians are described in <a href="https://onlinelibrary.wiley.com/doi/10.1002/jcc.27185">the 2023 paper</a>.</div><div><br /></div><div>Moreover, <a href="https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB/TBLITE.html">at the CP2K site</a>, it is written:</div><div><b>Spin-polarized CP2K/tblite calculations are selected with the regular DFT/UKS keyword or its LSD/SPIN_POLARIZED aliases; DFT/MULTIPLICITY sets the number of unpaired electrons. UKS uses tblite’s spin-polarized Hamiltonian.</b></div><div><br /></div><div>At the moment, however, it seems to be blocked. One always gets restricted orbitals.</div><div>Any ideas?</div><div><br /></div>Best wishes,<div>Dmitry<br /><div><br /></div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">hut...@chem.uzh.ch schrieb am Freitag, 5. März 2021 um 19:09:23 UTC+1:<br/></div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi <br> <br>you can calculate a triplet using UKS. For xTB the results should <br>show equal orbital energies for alpha and beta spin, even though <br>the occupations will be different. <br> <br>regards <br> <br>Juerg <br>-------------------------------------------------------------- <br>Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> <br>Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> <br>Universität Zürich E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> <br>Winterthurerstrasse 190 <br>CH-8057 Zürich, Switzerland <br>--------------------------------------------------------------- <br> <br>-----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- <br>To: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <br>From: "Pierre-André Cazade" <br>Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <br>Date: 03/05/2021 05:16PM <br>Subject: Re: [CP2K:14885] Spin polarized calculation with xTB <br> <br>Dear Juerg, <br> <br>It's a very interesting topic. Provided what you described in your reply, is it possible to use xTB for a triplet state? If yes, is it necessary to use UKS, since the Hamiltonian doesn't have spin-dependence? <br> <br>Regards, <br>Pierre <br>On Fri, Mar 5, 2021 at 3:42 PM <<a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a>> wrote: <br>Hi <br> <br> you can use unrestricted calculations also with xTB. However, <br> the xTB Hamiltonian doesn't have a spin dependence. So what you <br> get is the same as using a restricted open shell calculation. <br> Unrestricted is double the work, but can use OT methods. <br> Restricted open shell (ROKS will not work btw) will need <br> diagonalization and smearing. What is more efficient in the end <br> might depend on your system. <br> <br> best regards <br> <br> Juerg Hutter <br> -------------------------------------------------------------- <br> Juerg Hutter Phone : <a href="tel:+41%2044%20635%2044%2091" value="+41446354491" target="_blank" rel="nofollow">++41 44 635 4491</a> <br> Institut für Chemie C FAX : <a href="tel:+41%2044%20635%2068%2038" value="+41446356838" target="_blank" rel="nofollow">++41 44 635 6838</a> <br> Universität Zürich E-mail: <a href data-email-masked rel="nofollow">hut...@chem.uzh.ch</a> <br> Winterthurerstrasse 190 <br> CH-8057 Zürich, Switzerland <br> --------------------------------------------------------------- <br> <br> -----<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> wrote: ----- <br> To: "cp2k" <<a href data-email-masked rel="nofollow">cp...@googlegroups.com</a>> <br> From: "Mauro Sgroi" <br> Sent by: <a href data-email-masked rel="nofollow">cp...@googlegroups.com</a> <br> Date: 03/05/2021 09:33AM <br> Subject: [CP2K:14881] Spin polarized calculation with xTB <br> <br> Dear all, <br> I'm trying to understand if it is possible to use xTB to perform spin polarized calculations. <br> If yes, which is the right way to proceed? <br> Is there an howto to follow? <br> <br> Thannks a lot and best regards, <br> Mauro Sgroi <br> Centro Ricerche FIAT <br> Italy <br> <br> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/f6049f47-2a0d-4d21-bdd7-8a1fa320dfb3n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/f6049f47-2a0d-4d21-bdd7-8a1fa320dfb3n%2540googlegroups.com&source=gmail&ust=1781009305288000&usg=AOvVaw3SHKWv0yuSonPGYKuKbeuz">https://groups.google.com/d/msgid/cp2k/f6049f47-2a0d-4d21-bdd7-8a1fa320dfb3n%40googlegroups.com</a>. <br> <br> <br> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/OFDF4C8D2B.FF7BE2D3-ONC125868F.0056498D-C125868F.0056498E%40lotus.uzh.ch" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/OFDF4C8D2B.FF7BE2D3-ONC125868F.0056498D-C125868F.0056498E%2540lotus.uzh.ch&source=gmail&ust=1781009305288000&usg=AOvVaw1j01al28__mowEy8NzkpSA">https://groups.google.com/d/msgid/cp2k/OFDF4C8D2B.FF7BE2D3-ONC125868F.0056498D-C125868F.0056498E%40lotus.uzh.ch</a>. <br> <br> -- <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 data-email-masked rel="nofollow">cp2k+uns...@googlegroups.com</a>. <br> To view this discussion on the web visit <a href="https://groups.google.com/d/msgid/cp2k/CAFnf9gqvD3jnN_wRAgbYZGaN%2BC1%2BGANJHs8-Nqf-ruYMGjKHHQ%40mail.gmail.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=de&q=https://groups.google.com/d/msgid/cp2k/CAFnf9gqvD3jnN_wRAgbYZGaN%252BC1%252BGANJHs8-Nqf-ruYMGjKHHQ%2540mail.gmail.com&source=gmail&ust=1781009305288000&usg=AOvVaw2KYkpesvsJiMd4u4AkT_SQ">https://groups.google.com/d/msgid/cp2k/CAFnf9gqvD3jnN_wRAgbYZGaN%2BC1%2BGANJHs8-Nqf-ruYMGjKHHQ%40mail.gmail.com</a>. <br> <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 visit <a href="https://groups.google.com/d/msgid/cp2k/05c0af2b-f6cb-4bdb-817c-521bcf5acfb9n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/05c0af2b-f6cb-4bdb-817c-521bcf5acfb9n%40googlegroups.com</a>.<br />