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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