<div>Hi Jurg,</div><div> </div><div>Thank you a lot for the nice clarification. This solved a lot of doubts for me. Best, Lorenzo </div> <div class="gmail_quote"><div dir="auto" class="gmail_attr">Il giorno venerdì 26 maggio 2023 alle 10:50:31 UTC+2 Jürg Hutter ha scritto: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi OT is a direct energy optimization method. As the energy doesn't depend on the virtual states, they cannot be calculated directly within the optimization. However, you can calculate additional states (LUMO +++) after an OT optimization. Several property options allow for such calculations (e.g. PRINT/MO_CUBES). Another possibility is to restart an optimized structure and requesting a single diagonalization step. regards JH ________________________________________ 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 Lorenzo Agosta <<a href data-email-masked rel="nofollow">pha...@gmail.com</a>> Sent: Thursday, May 25, 2023 1:40 PM To: cp2k Subject: [CP2K:18853] OT for added MOS Dear developers, I know that is not possible to perform SCF calculations using the OT scheme when extra molecular orbitals are requested. The problem is that for many not trivial systems the OT scheme is always able to reach a SCF convergence, while the standard DIAGONALIZATION algorithms ( no matter which combinations of parameters are used for the mixing ) fail, even starting from a fully converged electron density reached with the OT scheme. Strict diagonalization algorithms are also required in various subroutines like KPOINT, XAS and GW for example. Having the possibility to calculate added MOS using the OT scheme would be enormously beneficial in terms of applicability of the CP2K software and a considerable gain in computational resources. So, I was wondering if there is a specific reason why extra MO cannot be computed with the OT scheme, or more simply it has not been implemented yet. Thank you in advance for the help and clarifications. Kind regards, Lorenzo Agosta -- 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><mailto:<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/1d8bf378-a519-464e-893d-4fdeced35373n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%2540googlegroups.com&source=gmail&ust=1685440362963000&usg=AOvVaw0VD6fo0XT-S0JVjOW3g4PZ">https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=it&q=https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1685440362963000&usg=AOvVaw1mIVJHcwGCS0wJwJ0f0hIP">https://groups.google.com/d/msgid/cp2k/1d8bf378-a519-464e-893d-4fdeced35373n%40googlegroups.com?utm_medium=email&utm_source=footer</a>>. </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/50392121-58b0-4d08-9026-487b826bb251n%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/50392121-58b0-4d08-9026-487b826bb251n%40googlegroups.com</a>.