[CP2K-user] [CP2K:13931] Re: Excited state optimization by TDDFT

[HB H]

Dear Matt,

Thanks for your reply, that really helps!

However, I have one more question. When I was trying to calculate the
absorption spectrum with B3LYP, the error occurrs:

 "derivatives bigger than 2 not
implemented, xc/xc_xpbe_hole_t_c_lr.F:368".  This message will not show up
when the PBE functional was used.

Is that error also correlated with the "excited state gradients" , which is
not compatible with hybrid functionals?

The input is attached below, and I applied ADMM to accelate the calculation
speed:

Thank you again!

&GLOBAL
  PREFERRED_FFT_LIBRARY FFTW3
  PREFERRED_DIAG_LIBRARY SL
  PROJECT  example
  RUN_TYPE ENERGY
  PRINT_LEVEL MEDIUM
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep

  &PROPERTIES
    &TDDFPT
       NSTATES      3
       MAX_ITER    50
       CONVERGENCE 1.0e-5

    &MGRID
      CUTOFF 300
    &END MGRID

    &END TDDFPT
  &END PROPERTIES

  &DFT
 BASIS_SET_FILE_NAME GTH_BASIS_SETS
 BASIS_SET_FILE_NAME ./BASIS_ADMM
 POTENTIAL_FILE_NAME POTENTIAL
    LSD
    CHARGE 0
    MULTIPLICITY 3

    &MGRID
      CUTOFF 300
    &END MGRID

    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-12
      EXTRAPOLATION ASPC
      EXTRAPOLATION_ORDER 3
      EPS_PGF_ORB 1.0E-20
    &END QS






*! use ADMM

 &AUXILIARY_DENSITY_MATRIX_METHOD
                                               METHOD BASIS_PROJECTION

               ADMM_PURIFICATION_METHOD NONE
                                                     &END
                                 *
    &SCF
      MAX_SCF 50
      SCF_GUESS RESTART
      EPS_SCF 1.0E-6
      &OT
        MINIMIZER DIIS
        Rotation
      &END OT
      &OUTER_SCF
        MAX_SCF 10
        EPS_SCF 1.0E-6
      &END OUTER_SCF
    &END SCF

     &XC
      &XC_FUNCTIONAL
       &LYP
         SCALE_C 0.81
       &END
       &BECKE88
         SCALE_X 0.72
       &END
       &VWN
         SCALE_C 0.19
         FUNCTIONAL_TYPE VWN3
       &END
       &XALPHA
         SCALE_X 0.08
       &END
      &END XC_FUNCTIONAL

     &HF
        FRACTION 0.2
        &SCREENING
          EPS_SCHWARZ 1.0E-6
          SCREEN_ON_INITIAL_P TRUE
        &END SCREENING
        &INTERACTION_POTENTIAL
          POTENTIAL_TYPE TRUNCATED
          CUTOFF_RADIUS  6.0
          T_C_G_DATA ./t_c_g.dat
        &END INTERACTION_POTENTIAL
&END HF




*&XC_GRID        XC_DERIV SPLINE2_SMOOTH      # this is needed for the 2nd
derivatives of the XC functional      &END XC_GRID*
      &VDW_POTENTIAL
        DISPERSION_FUNCTIONAL PAIR_POTENTIAL
        &PAIR_POTENTIAL
          TYPE DFTD3
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .TRUE.
          LONG_RANGE_CORRECTION .TRUE.
          VERBOSE_OUTPUT .FALSE.
          REFERENCE_FUNCTIONAL B3LYP
          PARAMETER_FILE_NAME dftd3.dat
          R_CUTOFF  9
          EPS_CN 1.0E-6
        &END PAIR_POTENTIAL
      &END VDW_POTENTIAL
    &END XC
  ....

&KIND C
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q4
      BASIS_SET AUX_FIT cFIT3
    &END KIND
    &KIND H
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q1
      BASIS_SET AUX_FIT cFIT3
    &END KIND
    &KIND O
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q6
      BASIS_SET AUX_FIT cFIT3
    &END KIND
    &KIND N
      BASIS_SET TZV2P-GTH
      POTENTIAL GTH-BLYP-q5
      BASIS_SET AUX_FIT cFIT3
    &END KIND

  &END SUBSYS

&END FORCE_EVAL

Matt W <mattwa... at gmail.com> 于2020年9月20日周日 下午10:51写道：

> Hello,
>
> excited state gradients are not currently implemented.
>
> Matt
>
> On Sunday, September 20, 2020 at 3:37:15 AM UTC+1 ha... at gmail.com
> wrote:
>
>> Hi,
>>
>> I am trying to optimize the geomitry of the* first* excited singlet
>> state (S1) by TDDFT.
>>
>> Is there a way to do it, such as below?
>> (I know we can calcualte the absorption spectrum by changing the RUN_TYPE
>> from *GEO_OPT *to *ENERGY.)*
>>
>> Thx!
>>
>> &GLOBAL
>>   PREFERRED_FFT_LIBRARY FFTW3
>>   PREFERRED_DIAG_LIBRARY SL
>>   PROJECT  example
>>   RUN_TYPE *GEO_OPT*
>>   PRINT_LEVEL MEDIUM
>> &END GLOBAL
>>
>> &FORCE_EVAL
>>   METHOD Quickstep
>>
>>   &PROPERTIES
>>     &TDDFPT
>>        NSTATES      1
>>        MAX_ITER    50
>>        CONVERGENCE 1.0e-5
>>
>>     &MGRID
>>       CUTOFF 300
>>     &END MGRID
>>
>>     &END TDDFPT
>>   &END PROPERTIES
>>
>>   &DFT
>>    BASIS_SET_FILE_NAME GTH_BASIS_SETS
>>    POTENTIAL_FILE_NAME POTENTIAL
>>     LSD
>>     CHARGE 0
>>     MULTIPLICITY 1
>>
>>     &MGRID
>>       CUTOFF 300
>>     &END MGRID
>>
>>     &QS
>>       METHOD GPW
>>       EPS_DEFAULT 1.0E-12
>>       EXTRAPOLATION ASPC
>>       EXTRAPOLATION_ORDER 3
>>       EPS_PGF_ORB 1.0E-20
>>     &END QS
>>
>>     &SCF
>>       MAX_SCF 50
>>       SCF_GUESS RESTART
>>       EPS_SCF 1.0E-6
>>       &OT
>>         MINIMIZER DIIS
>>         Rotation
>>       &END OT
>>       &OUTER_SCF
>>         MAX_SCF 10
>>         EPS_SCF 1.0E-6
>>       &END OUTER_SCF
>>     &END SCF
>>     &XC
>>       &XC_FUNCTIONAL PBE
>>       &END XC_FUNCTIONAL
>>       &VDW_POTENTIAL
>>         DISPERSION_FUNCTIONAL PAIR_POTENTIAL
>>         &PAIR_POTENTIAL
>>           TYPE DFTD3
>>           CALCULATE_C9_TERM .TRUE.
>>           REFERENCE_C9_TERM .TRUE.
>>           LONG_RANGE_CORRECTION .TRUE.
>>           VERBOSE_OUTPUT .FALSE.
>>           REFERENCE_FUNCTIONAL PBE
>>           PARAMETER_FILE_NAME dftd3.dat
>>           R_CUTOFF  9
>>           EPS_CN 1.0E-6
>>         &END PAIR_POTENTIAL
>>       &END VDW_POTENTIAL
>>     &END XC
>>
>>     &PRINT
>>      &MO_CUBES MEDIUM
>>         NHOMO 3
>> NLUMO 3
>>        ADD_LAST NUMERIC
>>      &END MO_CUBES
>>      &END PRINT
>>   &END DFT
>>   &SUBSYS
>>     &CELL
>>       ABC 18.81000 18.81000 18.81000
>>         ALPHA_BETA_GAMMA 90 90 90
>>       PERIODIC XYZ
>>     &END CELL
>>     &TOPOLOGY
>>       CONNECTIVITY OFF
>>       &GENERATE
>>         CREATE_MOLECULES
>>       &END GENERATE
>>       COORD_FILE S0-GS-CS.xyz
>>       COORD_FILE_FORMAT XYZ
>>        &CENTER_COORDINATES TRUE
>>        &END CENTER_COORDINATES
>>     &END TOPOLOGY
>> &KIND C
>>       BASIS_SET TZV2P-GTH
>>       POTENTIAL GTH-PBE-q4
>>     &END KIND
>>     &KIND H
>>       BASIS_SET TZV2P-GTH
>>       POTENTIAL GTH-PBE-q1
>>     &END KIND
>>     &KIND O
>>       BASIS_SET TZV2P-GTH
>>       POTENTIAL GTH-PBE-q6
>>     &END KIND
>>     &KIND N
>>       BASIS_SET TZV2P-GTH
>>       POTENTIAL GTH-PBE-q5
>>     &END KIND
>>
>>   &END SUBSYS
>>
>> &END FORCE_EVAL
>>
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