&GLOBAL
  PRINT_LEVEL LOW
  PROJECT CH3OH
&END GLOBAL

!
! increase cutoff and max_scf for an example of resp fitting
!
&FORCE_EVAL
  METHOD Quickstep
  &DFT
    BASIS_SET_FILE_NAME BASIS_SET
    POTENTIAL_FILE_NAME POTENTIAL
    &MGRID
      CUTOFF 20
    &END MGRID
    &POISSON
      PERIODIC NONE
      PSOLVER MT
    &END POISSON
    &QS
      EPS_DEFAULT 1.0E-12
    &END QS
    &SCF
      EPS_SCF 1.0E-6
      IGNORE_CONVERGENCE_FAILURE
      MAX_SCF 1
      SCF_GUESS ATOMIC
      &OT
        ENERGY_GAP 0.001
        PRECONDITIONER FULL_ALL
      &END OT
    &END SCF
    &XC
      &XC_FUNCTIONAL BLYP
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &PROPERTIES
    &FIT_CHARGE
    &END FIT_CHARGE
    &RESP
      STRIDE 3
      ! fix methyl carbons to be equivalent
      &CONSTRAINT
        ATOM_COEF 1.0 -1.0
        ATOM_LIST 3 4
        TARGET 0.0
      &END CONSTRAINT
      &CONSTRAINT
        ATOM_COEF 1.0 -1.0
        ATOM_LIST 3 5
        TARGET 0.0
      &END CONSTRAINT
      ! restraint the value of the carbon to its DDAPC value
      &RESTRAINT
        ATOM_COEF 1.0
        ATOM_LIST 1
        STRENGTH 0.0001
        TARGET 0.569796
      &END RESTRAINT
      &SPHERE_SAMPLING
        RMAX 2.5
        RMIN 2.1
      &END SPHERE_SAMPLING
    &END RESP
  &END PROPERTIES
  &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
&END FORCE_EVAL
