Thanks a lot for your answer, this input works well with 9.1 and gives (almost) same results than with the 4.1 version<div> </div><div>I see however that now HF truncation is no longer specified, is it still considered though?</div><div>Another question I have is if it would be possible to use Longe Range correction and how to specify it?</div><div> </div><div>Many thanks, <div> </div></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El miércoles, 25 de mayo de 2022 a las 14:15:15 UTC+2, jgh escribió: </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi this input should work with the current Trunk version of CP2K. You can find many examples in tests/QS/regtests-tddfpt-* Please note that we recently fixed a bug in the HFX-tddft code. best, Juerg &FORCE_EVAL METHOD Quickstep &PROPERTIES &TDDFPT KERNEL FULL NSTATES 5 MAX_ITER 50 CONVERGENCE [eV] 1.0e-7 &END TDDFPT &END PROPERTIES &DFT &QS METHOD GPW &END QS &AUXILIARY_DENSITY_MATRIX_METHOD METHOD basis_projection ADMM_PURIFICATION_METHOD none &END &XC &XC_FUNCTIONAL PBE0 &END &END XC ........ ________________________________________ 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 Maria Fumanal <<a href data-email-masked rel="nofollow">mfum...@gmail.com</a>> Sent: Tuesday, May 24, 2022 5:22 PM To: cp2k Subject: [CP2K:17029] TDDFPT using PBE0 in version 9.1 versus in 4.1 Dear CP2K community, I wanted to reproduce the TDDFPT results of a small system obtained with PBE0 with CP2K 4.1 and 9.1, but I have seen that the TDDFPT input section has changed a lot and I do not manage to make it work to obtain the same results. with CP2K 4.1 the simplest TDDFPT input I used to use is (see pbe0_41.inp/out): &TDDFPT NSTATES 3 MAX_ITER 2000 CONVERGENCE [eV] 1.0e-4 &MGRID CUTOFF 200 &END &END TDDFPT This above does not work with the 9.1 version anymore. The only way I have manage to make it work without failing is specifying the &XC subsection this way: &TDDFPT &XC &XC_FUNCTIONAL &PBE SCALE_X 0.75 SCALE_C 1.0 &END PBE &END XC_FUNCTIONAL &END XC NSTATES 3 MAX_ITER 2000 CONVERGENCE [eV] 1.0e-4 &MGRID CUTOFF 200 # separate cutoff for TDDFPT calc &END &END TDDFPT It works but the TDDFPT results I obtained are very far from the ones I get with the older version. (see pbe0_91_XC.inp/out) If I do not specify this &XC section it fails (see pbe0_91.inp/out, error "derivatives bigger than 1 do not work correctly ") If I specify the same &XC settings than for the Ground State including the &HF section, &vdW_POTENTIAL, etc it fails (see pbe0_91_XC_HF.inp/out, error "ADMM is not implemented for a TDDFT kernel XC-functional which is different from the one used for the ground-state calculation. A ground-state 'admm_env' cannot be reused.) Does anyone know why this is happening and how to solve it? Thanks a lot in advance, Maria -- 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/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es&q=https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%2540googlegroups.com&source=gmail&ust=1653641350519000&usg=AOvVaw0xmWVRCHSCwyi1w2zcMHBW">https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com</a><<a href="https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%40googlegroups.com?utm_medium=email&utm_source=footer" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=es&q=https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%2540googlegroups.com?utm_medium%3Demail%26utm_source%3Dfooter&source=gmail&ust=1653641350519000&usg=AOvVaw1yST_DagcKv-8bxZW4YYzM">https://groups.google.com/d/msgid/cp2k/a07282d7-2ccf-4847-9213-2ff78a3a09bdn%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/376870b1-e57d-4984-b755-73d05732634dn%40googlegroups.com?utm_medium=email&utm_source=footer">https://groups.google.com/d/msgid/cp2k/376870b1-e57d-4984-b755-73d05732634dn%40googlegroups.com</a>.