!
! increase cutoff and max_scf for an example of resp fitting
!
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME ../../../../data/BASIS_SET
    POTENTIAL_FILE_NAME ../../../../data/POTENTIAL
    &MGRID
      CUTOFF 20
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-12
      MAP_CONSISTENT
    &END QS
    &SCF
      MAX_SCF 1
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-6
      &OT 
         PRECONDITIONER FULL_ALL
         ENERGY_GAP 0.001
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
    &POISSON
       PERIODIC NONE
       PSOLVER MT
    &END
  &END DFT
  &SUBSYS
    &CELL
      ABC 16.0 16.0 16.0
      PERIODIC NONE
    &END CELL
    &COORD
C  -0.0458  0.6537  0.0000
O  -0.0458  -0.7445  0.0000
H  -1.0815  0.9731  0.0000
H  0.4413  1.0630  0.8859
H  0.4413  1.0630  -0.8859
H  0.8395  -1.0657  0.0000
    &END COORD
    &KIND C
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q4
    &END KIND
    &KIND O
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q6
    &END KIND
    &KIND H
      BASIS_SET DZVP-GTH-BLYP
      POTENTIAL GTH-BLYP-q1
    &END KIND
  &END SUBSYS
    &PROPERTIES
      &RESP
         &NONPERIODIC_SYS
          RMIN 2.1
          RMAX 2.5
         &END
         STRIDE 3
         ! fix methyl carbons to be equivalent
         &CONSTRAINT
           ATOM_LIST 3 4
           ATOM_COEF 1.0 -1.0
           TARGET 0.0
         &END
         &CONSTRAINT
           ATOM_LIST 3 5
           ATOM_COEF 1.0 -1.0
           TARGET 0.0
         &END
         ! restraint the value of the carbon to its DDAPC value
         &RESTRAINT
           ATOM_LIST 1
           ATOM_COEF 1.0 
           TARGET 0.569796
           STRENGTH 0.0001
         &END
      &END
      &FIT_CHARGE
      &END
    &END
&END FORCE_EVAL
&GLOBAL
  PROJECT CH3OH
  PRINT_LEVEL LOW
&END GLOBAL
