[CP2K-user] Excited state optimization by TDDFT

[HB H]

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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