# Reference:
# *******************************************************************************
# INITIAL GSPACE ENERGY[hartree]   =                        0.380599574901700E-01
# INITIAL NONBONDED ENERGY[hartree]=                       -0.816035117064580E+01
# SELF ENERGY CORRECTION[hartree]  =                       -0.716535045366688E+01
# NEUT. BACKGROUND[hartree]        =                       -0.000000000000000E+00
# BONDED CORRECTION[hartree]       =                        0.000000000000000E+00
# *******************************************************************************
#
# Calculation:
# *******************************************************************************
# INITIAL GSPACE ENERGY[hartree]   =                        0.380599574901700E-01
# INITIAL RSPACE ENERGY[hartree]   =                       -0.816035194589464E+01
# INITIAL NONBONDED ENERGY[hartree]=                       -0.816035194589464E+01
# SELF ENERGY CORRECTION[hartree]  =                       -0.716535045366688E+01
# *******************************************************************************
#
# Comment: the small difference for the NONBONDED ENERGY is due to the spline
#          accuracy for the reference calculation
&FORCE_EVAL
  METHOD Fist
  &MM
    &FORCEFIELD
      &BEND
        ATOMS H O H
        K 0.0
        THETA0 1.8
      &END BEND
      &BOND
        ATOMS O H
        K 0.0
        R0 1.8
      &END BOND
      &CHARGE
        ATOM O
        CHARGE -6.0
      &END CHARGE
      &CHARGE
        ATOM H
        CHARGE 2.0
      &END CHARGE
      &NONBONDED
        &LENNARD-JONES
          atoms O O
          EPSILON 0.0
          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
        &MULTIPOLES
          MAX_MULTIPOLE_EXPANSION QUADRUPOLE
        &END
        EWALD_TYPE ewald
        ALPHA .5
        GMAX 21
      &END EWALD
    &END POISSON
  &END MM
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &COORD
    O   0.000000    0.000000    0.0
    O   0.000000    0.000000    1.4
    &END COORD
    &TOPOLOGY
      CONNECTIVITY OFF
    &END
  &END SUBSYS
  &PRINT
    &FORCES
    &END
  &END
&END FORCE_EVAL
&GLOBAL
  PROJECT multipole_charge3
  RUN_TYPE ENERGY_FORCE
&END GLOBAL
