Geometry optimization with QM/MM treatment of water dimer

TITLE QM/MM calculation setup by pdb2adf: M.Swart, 2005

GEOMETRY
END

ATOMS
O      0.0000     0.0000     0.0000
H     -0.5220     0.2660    -0.7570
H     -0.5220     0.2660     0.7570
O      0.0000    -3.2000     0.0000
H      0.0570    -2.2440     0.0000
H      0.9110    -3.4950     0.0000
END

QUILD
  NR_REGIONS=2

  INTERACTIONS
    TOTAL     description 1
    REPLACE region 1   description 3 for description 2
  SUBEND

  REGION 1
    1-3
  SUBEND
  REGION 2
    4-6
  SUBEND

  DESCRIPTION 1 NEWMM
    QMMM
      FORCE_FIELD_FILE $ADFRESOURCES/ForceFields/amber95.ff
      MM_CONNECTION_TABLE
        1 OW  QM     2     3
        2 HW  QM     1
        3 HW  QM     1
        4 OW  MM     5     6
        5 HW  MM     4
        6 HW  MM     4
      SUBEND
      CHARGES
        1  -0.8340
        2   0.4170
        3   0.4170
        4  -0.8340
        5   0.4170
        6   0.4170
      SUBEND
    END
  SUBEND

  DESCRIPTION 2 NEWMM
    QMMM
      FORCE_FIELD_FILE $ADFRESOURCES/ForceFields/amber95.ff
      MM_CONNECTION_TABLE
        1 OW  QM     2     3
        2 HW  QM     1
        3 HW  QM     1
      SUBEND
      CHARGES
        1  -0.8340
        2   0.4170
        3   0.4170 
      SUBEND
    END
  SUBEND

  DESCRIPTION 3
    EPRINT
      SFO NOEIG NOOVL
    END
    XC
     GGA Becke-Perdew
    END
    BASIS
     type TZP
     core small
    END
    SCF
     Converge 1.0e-5 1.0e-5
     Iterations 99
    END
    INTEGRATION 5.0 5.0 5.0
    CHARGE   0.0
  SUBEND

END

ENDINPUT
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