Hi man,<div> </div><div>I got the same error while running with B3LYP (with the similar &XC section), looks like the &HF section does not support sec-derivatives ? </div><div>Let me know if you have solved this issue or not.</div><div> </div><div>Thx</div><div>Haibei</div><div class="gmail_quote"><div dir="auto" class="gmail_attr">在2020年9月16日星期三 UTC+8 下午9:18:46<jgh> 写道： </div><blockquote class="gmail_quote" style="margin: 0 0 0 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">Hi your &XC section works for me using the current trunk version. I don't know if it's another part of your input or a recent fix in the code that is responsible. regards Juerg Hutter -------------------------------------------------------------- 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: "<a href data-email-masked rel="nofollow">andr...@epfl.ch</a>" Sent by: <a href data-email-masked rel="nofollow">c...@googlegroups.com</a> Date: 09/16/2020 12:26PM Subject: [CP2K:13908] TDDFT second derivatives Dear CP2K Users, I was wondering if you could help me with something i am using the CP2K 7.1 version , I am trying to do TDDFT calculations. however I get this error ******************************************************************************* * ___ * * / \ * * [ABORT] * * \___/ derivatives bigger than 2 not implemented * * | * * O/| * * /| | * * / \ xc/xc_xpbe_hole_t_c_lr.F:198 * ******************************************************************************* However in my input i am not considering the PBE HOLE functional and I have included the derivatives. I.was wondering if this is an issue of the version 7? best. Andres &XC DENSITY_CUTOFF 1.0000000000000000E-10 GRADIENT_CUTOFF 1.0000000000000000E-10 TAU_CUTOFF 1.0000000000000000E-10 &XC_FUNCTIONAL &PBE T SCALE_X 7.5000000000000000E-01 SCALE_C 1.0000000000000000E+00 &END PBE &END XC_FUNCTIONAL &HF FRACTION 2.5000000000000000E-01 &SCREENING EPS_SCHWARZ 9.9999999999999995E-07 SCREEN_ON_INITIAL_P F &END SCREENING &INTERACTION_POTENTIAL POTENTIAL_TYPE TRUNCATED CUTOFF_RADIUS 6.0000000000000000E+00 T_C_G_DATA t_c_g.dat &END INTERACTION_POTENTIAL &MEMORY EPS_STORAGE_SCALING 1.0000000000000001E-01 MAX_MEMORY 120000 &END MEMORY &END HF &XC_GRID XC_DERIV SPLINE2_SMOOTH # this is needed for the 2nd derivatives of the XC functional &END XC_GRID &VDW_POTENTIAL POTENTIAL_TYPE PAIR_POTENTIAL &PAIR_POTENTIAL R_CUTOFF 1.0000000000000005E+01 TYPE DFTD3(BJ) PARAMETER_FILE_NAME dftd3.dat REFERENCE_FUNCTIONAL PBE0 D3BJ_SCALING 1.000 0.4145 1.2177 4.8593 &END PAIR_POTENTIAL &END VDW_POTENTIAL &END XC -- 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/f4452568-e0c0-436e-b4e1-9511e61b63b7n%40googlegroups.com" target="_blank" rel="nofollow" data-saferedirecturl="https://www.google.com/url?hl=zh-CN&q=https://groups.google.com/d/msgid/cp2k/f4452568-e0c0-436e-b4e1-9511e61b63b7n%2540googlegroups.com&source=gmail&ust=1600648128987000&usg=AFQjCNFiIegQVo2Wjg2F8AUm5_bEdUrLXg">https://groups.google.com/d/msgid/cp2k/f4452568-e0c0-436e-b4e1-9511e61b63b7n%40googlegroups.com</a>. </blockquote></div>