&GLOBAL
  PROJECT S20Acetone
  RUN_TYPE ENERGY
  PREFERRED_DIAG_LIBRARY SL
  PRINT_LEVEL medium
&END GLOBAL
&FORCE_EVAL
  METHOD Quickstep
&PROPERTIES
  &TDDFPT                          ! input section for TDDFPT
   KERNEL FULL                       ! specification of the underlying kernel matrix K
                                     ! FULL kernel is for GGA and hybrid functional computations
                                     ! sTDA kernel is referring to a semi-empirical sTDA computation
   NSTATES 10                      ! specifies the number of excited states to be computed
   MAX_ITER   100                  ! number of iterations for the Davidson algorithm
   CONVERGENCE [eV] 1.0e-7         ! convergence threshold in eV
   RKS_TRIPLETS F                  ! Keyword to choose between singlet and triplet excitations
 !  &XC                            ! If choosing kernel FULL, the underlying functional can be
 !   &XC_FUNCTIONAL PBE0             ! specified by adding an XC section
 !   &END XC_FUNCTIONAL              ! The functional can be chosen independently from the chosen
 !  &END XC                        ! GS functional except when choosing ADMM 
 !  &MGRID                         ! It is also possible to choose a separate grid for the real-space 
 !    CUTOFF 800                   ! integration of the response density in the TDDFT part,
 !    REL_CUTOFF 80                ! however, in general a consistent setup for GS and ES is recommended
 !  &END MGRID 
  &END TDDFPT
&END PROPERTIES
  &DFT
    &QS
      METHOD GPW
      EPS_DEFAULT 1.0E-17
      EPS_PGF_ORB 1.0E-20
    &END QS
    &SCF
      SCF_GUESS restart
      &OT
         PRECONDITIONER FULL_ALL
         MINIMIZER DIIS
      &END OT
      &OUTER_SCF
         MAX_SCF 900
         EPS_SCF 1.0E-7
      &END OUTER_SCF
      MAX_SCF 10
      EPS_SCF 1.0E-7
    &END SCF
    POTENTIAL_FILE_NAME POTENTIAL_UZH
    BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
    BASIS_SET_FILE_NAME BASIS_ADMM_UZH
    &MGRID
      CUTOFF 800
      REL_CUTOFF 80
    &END MGRID
    &AUXILIARY_DENSITY_MATRIX_METHOD       ! For hybrid functionals, it is recommended to choose ADMM 
      METHOD BASIS_PROJECTION              ! the ADMM environment for ground and excited state has to be 
      EXCH_SCALING_MODEL NONE              ! identical
      EXCH_CORRECTION_FUNC NONE            ! Triple-zeta auxiliary basis sets are recommended (see below)
      ADMM_PURIFICATION_METHOD NONE        ! For periodic systems (see below), only specific ADMM options
    &END AUXILIARY_DENSITY_MATRIX_METHOD   ! are available
    &POISSON
       PERIODIC NONE
       POISSON_SOLVER WAVELET
    &END
    &XC
     &XC_FUNCTIONAL PBE0
     &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &SUBSYS
    &CELL
      ABC [angstrom] 14.0 14.0 14.0
      PERIODIC NONE
    &END CELL
    &COORD
       C 0.000000 1.282877 -0.611721
       C 0.000000 -1.282877 -0.611721
       C 0.000000 0.000000 0.185210
       O 0.000000 0.000000 1.392088
       H 0.000000 2.133711 0.059851
       H -0.876575 1.319344 -1.256757
       H 0.876575 1.319344 -1.256757
       H 0.000000 -2.133711 0.059851
       H 0.876575 -1.319344 -1.256757
       H -0.876575 -1.319344 -1.256757
    &END COORD
    &TOPOLOGY
     &CENTER_COORDINATES T
     &END
    &END
    &KIND H
      BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q1  ! in general it is recommended to use larger basis  sets
      BASIS_SET AUX_FIT admm-dzp-q1          ! for the primary and auxiliary basis (TZVP/tzp)
      POTENTIAL GTH-PBE0-q1
    &END KIND
    &KIND O
      BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q6
      BASIS_SET AUX_FIT admm-dzp-q6
      POTENTIAL GTH-PBE0-q6
    &END KIND
    &KIND C
      BASIS_SET ORB DZVP-MOLOPT-PBE0-GTH-q4
      BASIS_SET AUX_FIT admm-dzp-q4
      POTENTIAL GTH-PBE0-q4
    &END KIND
  &END SUBSYS
&END FORCE_EVAL