[CP2K-user] Excited state optimization by TDDFT

[Matt W]

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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