Dear. Prof Jutter, <div><br /></div><div>Thank you for your email , </div><div>If I may , I did a calculation without the description of XC in the PROPERTIES section in a system that is a singlet and I compared with the RKS and UKS solutions , </div><div>However I have some differences in the first excitations energies. </div><div>I was wondering if this difference can be as a result of the KERNEL ,  ( though I expected differences between RKS and UKS , I am not sure If in this case is correct_</div><div><br /></div><div><br /></div><div><br /></div><div> R-TDDFPT states of multiplicity 1<br /> Transition dipoles calculated using velocity formulation<br /><br />         State    Excitation        Transition dipole (a.u.)        Oscillator<br />         number   energy (eV)       x           y           z     strength (a.u.)<br />         ------------------------------------------------------------------------<br /> TDDFPT|      1       1.28794  -4.0827E-01 -2.5202E-01 -1.7990E-01   8.28480E-03<br /> TDDFPT|      2       1.33263   5.2202E-01 -8.8606E-01  3.4546E-03   3.45302E-02<br /> TDDFPT|      3       1.54642  -5.2481E-01  8.9282E-01  9.5216E-04   4.06359E-02<br /> TDDFPT|      4       1.56965   1.1752E+00  7.0660E-01 -3.0917E-02   7.23448E-02<br /> TDDFPT|      5       1.63983  -4.6491E-01  7.8123E-01  7.6389E-04   3.32030E-02<br /> TDDFPT|      6       1.74362   8.1594E-01  4.7197E-01  8.3036E-02   3.82494E-02<br /> TDDFPT|      7       1.83057  -2.1331E-01  3.3635E-01  2.2744E-04   7.11434E-03<br /> TDDFPT|      8       1.87648  -6.5168E-01 -3.7868E-01  2.2878E-02   2.61403E-02<br /> TDDFPT|      9       1.88707   3.5067E-01  8.0384E-01 -3.9408E-03   3.55596E-02<br /> TDDFPT|     10       1.88755   1.0765E+00  1.9611E-01 -4.4855E-03   5.53681E-02</div><div><br /></div><div><br /></div><div> U-TDDFPT states of multiplicity 1<br /> Transition dipoles calculated using velocity formulation<br /><br />         State    Excitation        Transition dipole (a.u.)        Oscillator<br />         number   energy (eV)       x           y           z     strength (a.u.)<br />         ------------------------------------------------------------------------<br /> TDDFPT|      1       0.84089   6.5188E-01  1.1321E+00  8.8625E-04   3.51567E-02<br /> TDDFPT|      2       0.93313   6.3627E-01  3.6431E-01  1.7204E-01   1.29659E-02<br /> TDDFPT|      3       1.16569   1.0576E+00  6.2774E-01  1.3961E-01   4.37563E-02<br /> TDDFPT|      4       1.27747   4.3857E-01  7.2817E-01  3.5816E-03   2.26149E-02<br /> TDDFPT|      5       1.28776   2.8845E-01  1.7849E-01  1.2716E-01   4.14021E-03<br /> TDDFPT|      6       1.33256   3.6916E-01  6.2625E-01  2.5210E-03   1.72533E-02<br /> TDDFPT|      7       1.42774   2.1708E-01  3.7900E-01  5.2884E-03   6.67373E-03<br /> TDDFPT|      8       1.44971   6.4799E-02  1.8375E-02  1.9259E-01   1.47852E-03<br /> TDDFPT|      9       1.54640   3.7002E-01  6.3152E-01  6.5700E-04   2.02970E-02<br /> TDDFPT|     10       1.56956   8.3101E-01  4.9878E-01  2.1858E-02   3.61402E-02</div><div><br /></div><div>Thank you again for the time, </div><div><br /></div><div>Andres Ortega-Guerrreo</div><div>nanotech@surface Empa <br /><br /></div><div class="gmail_quote"><div dir="auto" class="gmail_attr">El viernes, 7 de marzo de 2025 a la(s) 10:38:59 a.m. UTC+1, Jürg Hutter escribió:<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 don't have to repeat the XC section within TDDFT if you want to
<br>use the same functional as for the ground state.
<br>
<br>The XC option in the TDDFT section allows to change the functional
<br>for the kernel only. However, for hybrids/ADMM this is restricted.
<br>
<br>regards
<br>JH
<br>
<br>________________________________________
<br>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 <a href data-email-masked rel="nofollow">oandr...@gmail.com</a> <<a href data-email-masked rel="nofollow">oandr...@gmail.com</a>>
<br>Sent: Friday, March 7, 2025 7:43 AM
<br>To: cp2k
<br>Subject: [CP2K:21266] TDDFT periodic with Hybrid functional
<br>
<br>Dear Cp2k devs and users,
<br>
<br>I am trying to do a tddft calculation for a periodic system  using a modified hybrid functional where HF is 15%
<br>
<br>&AUXILIARY_DENSITY_MATRIX_METHOD
<br>       ADMM_PURIFICATION_METHOD NONE
<br>       METHOD BASIS_PROJECTION
<br>       EXCH_SCALING_MODEL NONE
<br>       EXCH_CORRECTION_FUNC PBEX
<br>     &END AUXILIARY_DENSITY_MATRIX_METHOD
<br>     &QS
<br>       EPS_PGF_ORB  1.0000000000000001E-032
<br>       METHOD GPW
<br>     &END QS
<br>     &MGRID
<br>       NGRIDS 5
<br>       CUTOFF  7.0000000000000000E+002
<br>       REL_CUTOFF  7.0000000000000000E+001
<br>     &END MGRID
<br>     &XC
<br>       DENSITY_CUTOFF  1.0000000000000000E-010
<br>       GRADIENT_CUTOFF  1.0000000000000000E-010
<br>       TAU_CUTOFF  1.0000000000000000E-010
<br>       &XC_FUNCTIONAL NO_SHORTCUT
<br>         &PBE T
<br>           SCALE_X  8.4999999999999998E-001
<br>           SCALE_C  1.0000000000000000E+000
<br>         &END PBE
<br>         !&PBE_HOLE_T_C_LR T
<br>         !  SCALE_X  1.4999999999999999E-001
<br>         !  CUTOFF_RADIUS  8.0000000000000000E+000
<br>         !&END PBE_HOLE_T_C_LR
<br>       &END XC_FUNCTIONAL
<br>       &HF
<br>         FRACTION  1.5000000000000022E-001
<br>         &SCREENING
<br>           EPS_SCHWARZ  9.9999999999999995E-008
<br>           SCREEN_ON_INITIAL_P F
<br>         &END SCREENING
<br>         &INTERACTION_POTENTIAL
<br>           POTENTIAL_TYPE TRUNCATED
<br>           CUTOFF_RADIUS  8.0000000000000000E+000
<br>       T_C_G_DATA "t_c_g.dat"
<br>         &END INTERACTION_POTENTIAL
<br>         &MEMORY
<br>           EPS_STORAGE_SCALING  1.0000000000000001E-001
<br>           MAX_MEMORY 40000
<br>         &END MEMORY
<br>       &END HF
<br>     &END XC
<br>
<br>
<br>I was wondering If I should define the XC_FUNCTIONAL in the TDDFPT section , or if like this is enough
<br>
<br> &PROPERTIES
<br>      &TDDFPT
<br>       KERNEL FULL
<br>      NSTATES 10
<br>       MAX_ITER   100
<br>       CONVERGENCE [eV] 1.0e-7
<br>      ADMM_KERNEL_XC_CORRECTION T
<br>       &MGRID
<br>         CUTOFF 700
<br>         REL_CUTOFF 70
<br>       &END MGRID
<br>     &PRINT
<br>       &NTO_ANALYSIS
<br>        CUBE_FILES T
<br>        STRIDE  3 3 3
<br>       &END NTO_ANALYSIS
<br>     &END PRINT
<br>     &END TDDFPT
<br>    &END PROPERTIES
<br>
<br>or should i include
<br>
<br>     &XC
<br>       &XC_FUNCTIONAL NO_SHORTCUT
<br>         &PBE T
<br>           SCALE_X  8.4999999999999998E-001
<br>           SCALE_C  1.0000000000000000E+000
<br>         &END PBE
<br>         !&PBE_HOLE_T_C_LR T
<br>         !  SCALE_X  1.4999999999999999E-001
<br>         !  CUTOFF_RADIUS  8.0000000000000000E+000
<br>         !&END PBE_HOLE_T_C_LR
<br>       &END XC_FUNCTIONAL
<br>       &HF
<br>         FRACTION  1.5000000000000022E-001
<br>         &SCREENING
<br>           EPS_SCHWARZ  9.9999999999999995E-008
<br>           SCREEN_ON_INITIAL_P F
<br>         &END SCREENING
<br>         &INTERACTION_POTENTIAL
<br>           POTENTIAL_TYPE TRUNCATED
<br>           CUTOFF_RADIUS  8.0000000000000000E+000
<br>           T_C_G_DATA "t_c_g.dat"
<br>         &END INTERACTION_POTENTIAL
<br>       &END HF
<br>     &END XC
<br>
<br>In the XC definition of TDDFPT ,
<br>
<br>Thank you for your suggestions and help
<br>
<br>Andres Ortega-Guerrero
<br>nanotech@surfaces | EMPA
<br>
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<br></blockquote></div>

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