&GLOBAL
  PROJECT multipole_charge2
  RUN_TYPE ENERGY_FORCE
&END GLOBAL

# 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
          RCUT 11.4
          SIGMA 3.166
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS O H
          EPSILON 0.0
          RCUT 11.4
          SIGMA 3.6705
        &END LENNARD-JONES
        &LENNARD-JONES
          ATOMS H H
          EPSILON 0.0
          RCUT 11.4
          SIGMA 3.30523
        &END LENNARD-JONES
      &END NONBONDED
    &END FORCEFIELD
    &POISSON
      &EWALD
        ALPHA .5
        EWALD_TYPE ewald
        GMAX 21
        &MULTIPOLES
          MAX_MULTIPOLE_EXPANSION QUADRUPOLE
        &END MULTIPOLES
      &END EWALD
    &END POISSON
  &END MM
  &PRINT
    &FORCES
    &END FORCES
  &END PRINT
  &SUBSYS
    &CELL
      ABC 9.865 9.865 9.865
    &END CELL
    &COORD
      O                  -4.583   5.333   1.560   H2O
      H                  -3.777   5.331   0.943   H2O
      H                  -5.081   4.589   1.176   H2O
    &END COORD
    &TOPOLOGY
      CONNECTIVITY OFF
    &END TOPOLOGY
  &END SUBSYS
&END FORCE_EVAL
