&GLOBAL
  PRINT_LEVEL MEDIUM
  PROJECT C11H24-qmmmgapwall-gauss-0
  RUN_TYPE WFN_OPT
&END GLOBAL

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../BASIS_SET
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 50
    &END MGRID
    &QS
      ALPHA0_H 10
      EPSFIT 1.E-4
      EPSISO 1.0E-12
      EPSRHO0 1.E-8
      EPS_GVG 1.0E-6
      EPS_PGF_ORB 1.0E-6
      EXTRAPOLATION USE_PREV_WF
      LMAXN0 2
      LMAXN1 6
      METHOD GAPW
      QUADRATURE GC_LOG
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      PARMTYPE CHM
      PARM_FILE_NAME ../sample_pot/butane.pot
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .44
        EWALD_TYPE spme
        GMAX 24
        O_SPLINE 6
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    ECOUPL GAUSS
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    NOCOMPATIBILITY
    &CELL
      ABC 10.0 10.0 10.0
    &END CELL
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 100
    &END INTERPOLATOR
    &LINK
      ALPHA 1.50
      FIST_SCALE_FACTOR 0.0
      LINK_TYPE IMOMM
      MM_INDEX 11
      QMMM_SCALE_FACTOR 0.0
      QM_INDEX 14
      RADIUS 0.80
    &END LINK
    &LINK
      ALPHA 1.50
      FIST_SCALE_FACTOR 0.0
      LINK_TYPE IMOMM
      MM_INDEX 26
      QMMM_SCALE_FACTOR 0.0
      QM_INDEX 23
      RADIUS 0.80
    &END LINK
    &MM_KIND CTL2
      RADIUS 0.78
    &END MM_KIND
    &MM_KIND CTL3
      RADIUS 0.78
    &END MM_KIND
    &MM_KIND HAL2
      RADIUS 0.78
    &END MM_KIND
    &MM_KIND HAL3
      RADIUS 0.78
    &END MM_KIND
    &QM_KIND C
      MM_INDEX 14 17 20 23
    &END QM_KIND
    &QM_KIND H
      MM_INDEX 15 16 18 19 21 22 24 25
    &END QM_KIND
    #
    # QM_KINDS
    #
    #
    # MM_KINDS
    #
    #
    # LINKS
    #
    #
  &END QMMM
  &SUBSYS
    &CELL
      ABC 15.0 15.0 15.0
    &END CELL
    &KIND H
      BASIS_SET DZVP-ALL-PADE
      POTENTIAL ALL
    &END KIND
    &KIND C
      BASIS_SET TZVP-ALL-PADE
      POTENTIAL ALL
    &END KIND
    &TOPOLOGY
      CHARGE_BETA
      COORDINATE pdb
      COORD_FILE_NAME ../sample_pdb/C11H24.pdb
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
