#CPQA DEPENDS H2O-qmmm-gauss-18.inp
#CPQA TEST COMPARE-SCALAR H2O-qmmm-gauss-18 "Total Energy               =" 3

&FORCE_EVAL
  METHOD QMMM
  &DFT
    BASIS_SET_FILE_NAME ../GTH_BASIS_SETS
    POTENTIAL_FILE_NAME ../POTENTIAL
    &MGRID
      COMMENSURATE
      CUTOFF 50
    &END MGRID
    &QS
    &END QS
    &SCF
      SCF_GUESS atomic
    &END SCF
    &XC
      &XC_FUNCTIONAL pade
      &END XC_FUNCTIONAL
    &END XC
  &END DFT
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.
        THETA0 1.8
      &END BEND
      &BOND
        ATOMS O H
        K 0.
        R0 1.8
      &END BOND
      &CHARGES
        -0.8476
         0.4238
         0.4238
        -0.8476
         0.4238
         0.4238
        -0.8476
         0.4238
         0.4238
      &END CHARGES
      &NONBONDED
        &LENNARD-JONES
          atoms O O
          EPSILON 78.198
          SIGMA 3.166
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms O H
          EPSILON 0.0
          SIGMA 3.6705
          RCUT 11.4
        &END LENNARD-JONES
        &LENNARD-JONES
          atoms H H
          EPSILON 0.0
          SIGMA 3.30523
          RCUT 11.4
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        EWALD_TYPE ewald
        ALPHA .44
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &QMMM
    MM_POTENTIAL_FILE_NAME ../MM_POTENTIAL
    CENTER NEVER
    &CELL
      ABC 6.0 6.0 6.0
    &END CELL
    ECOUPL GAUSS
    NOCOMPATIBILITY
    &INTERPOLATOR
      EPS_R 1.0e-14
      EPS_X 1.0e-14
      MAXITER 100
    &END INTERPOLATOR
    &MM_KIND H
      RADIUS 0.44
    &END MM_KIND
    &MM_KIND O
      RADIUS 0.78
    &END MM_KIND
    &QM_KIND H
      MM_INDEX 8 9
    &END QM_KIND
    &QM_KIND O
      MM_INDEX 7
    &END QM_KIND
  # 
  # QM_KINDS
  # 
  # 
  # MM_KINDS
  # 
  # 
  &END QMMM
  &SUBSYS
    &CELL
      ABC 24.955 24.955 24.955
    &END CELL
    &COORD
  O    0.9106165000   2.0519380000   0.3250165000 H2O
  H   -0.0005995000   1.7031780000   0.5442295000 H2O
  H    0.9943075000   2.1669120000  -0.6648195000 H2O
  O    1.0806055000   5.1177830000   4.2217605000 H2O
  H    1.0274675000   5.6451780000   5.0697165000 H2O
  H    0.4379925000   4.3527660000   4.2641855000 H2O
  O    2.5322083432   2.9997596203   2.7186109674 H2O
  H    2.5285955000   3.0000000000   3.6666665000 H2O
  H    3.4714045000   3.0000000000   2.3333335000 H2O
    &END COORD
    &KIND H
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q1
    &END KIND
    &KIND O
      BASIS_SET SZV-GTH
      POTENTIAL GTH-PADE-q6
    &END KIND
    &TOPOLOGY
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
&GLOBAL
  PROJECT H2O-qmmm-gauss-19
  PRINT_LEVEL MEDIUM
  RUN_TYPE GEO_OPT
&END GLOBAL
&MOTION
  &GEO_OPT
    MAX_ITER 2
    OPTIMIZER LBFGS
  &END GEO_OPT
  &CONSTRAINT
    &FIXED_ATOMS
      MM_SUBSYS MOLECULAR
    &END FIXED_ATOMS
    &FIXED_ATOMS
      LIST 8 9
    &END
  &END CONSTRAINT
&END MOTION
