VERSION
 CERIUS2     1
END
#
HEADER
 Potential for MgO using the shell model
 Note that full formal charges will be used by default
END
#
PREFERENCES
 BONDS                                 F
 ANGLES                                F
 COULOMB                               T
 INVERSIONS                            F
 TORSIONS                              F
 UREY_BRADLEY                          F
 STRETCH_STRETCH                       F
 SEPARATED_STRETCH_STRETCH             F
 STRETCH_BEND_STRETCH                  F
 BEND_BEND                             F
 TORSION_STRETCH                       F
 TORSION_BEND_BEND                     F
 BEND_TORSION_BEND                     F
 STRETCH_TORSION_STRETCH               F
 HYDROGEN_BONDS                        F
 DIAGONAL_VAN_DER_WAALS                T
 OFF_DIAGONAL_VAN_DER_WAALS            T
 IGNORE_UNDEFINED_TERMS                F
 NON-BONDED_3-BODY                     F
 SHRINK_CH_BONDS                       F
 SHRINK_CH_H_ATOM                      H__C 
 SHRINK_CH_FACTOR                         0.91500
 SINGLE_TORSION                        F
 SCALE_TORSIONS_ABOUT_COMMON_BOND      F
 SCALE_BY_N_DEFINED_TORSIONS           T
 EXOCYCLIC_TORSIONS_SCALE_FACTOR          0.40000
 SINGLE_INVERSION                      F
 H-BOND_METHOD                         SPLINE
 H-BOND_LIST                           T
 H-BOND_DIRECT_RCUT                       4.00000
 H-BOND_SPLINE_DISTANCE_ON                4.00000
 H-BOND_SPLINE_DISTANCE_OFF               4.50000
 H-BOND_SPLINE_ANGLE_ON                  65.00000
 H-BOND_SPLINE_ANGLE_OFF                 75.00000
 H-BOND_LIST_DISTANCE_OFF                 6.50000
 H-BOND_LIST_ANGLE_OFF                   90.00000
 NB_NEIGHBOUR_SEARCH_METHOD            SMART                         
 NON_BOND_BUFFER_DISTANCE                 2.00000
 H-BOND_BUFFER_DISTANCE                   2.00000
 COU_DIELETRIC_CONSTANT                     1.00000000000000000      
 COU_INTER_CUT_OFF                        8.50000
 COU_SPLINE_OFF                          16.00000
 COU_SPLINE_ON                           16.00000
 EWALD_SUM_COU_ACCURACY                   0.00100
 EWALD_SUM_COU_ETA                        2.50000
 EWALD_SUM_COU_KCUT                       0.50000
 EWALD_SUM_COU_RCUT                       6.00000
 EWALD_SUM_COU_OPTIMIZE                SMART                         
 COU_EXCLUDE_1-2                       T
 COU_EXCLUDE_1-3                       T
 COU_EXCLUDE_1-4                       F
 COU_1-4_SCALE_FACTOR                     1.00000
 COU_METHOD                            EWALD                        
 COU_DIRECT_CUT-OFF                      16.00000
 VDW_COMBINATION_RULE                  ARITHMETIC                    
 VDW_INTER_CUT_OFF                        8.50000
 VDW_EXCLUDE_1-2                       T
 VDW_EXCLUDE_1-3                       T
 VDW_EXCLUDE_1-4                       F
 VDW_1-4_SCALE_FACTOR                     1.00000
 VDW_METHOD                            SPLINE                        
 VDW_SPLINE_ON                           16.00000
 VDW_SPLINE_OFF                          16.00000
 EWALD_SUM_VDW_OPTIMIZE                SMART                         
 EWALD_SUM_VDW_ACCURACY                   0.00100
 EWALD_SUM_VDW_ETA                        2.50000
 EWALD_SUM_VDW_KCUT                       0.50000
 EWALD_SUM_VDW_RCUT                       6.00000
 EWALD_SUM_VDW_REP_CUT                    6.00000
 FAST_EWALD_SUM_RATIO                    10.00000
 SLOW_EWALD_SUM_RATIO                     5.00000
 MINIMUM_IMAGE                         F
 ASSIGN_MASS                           T
 ASSIGN_CHARGE                         T
 ASSIGN_HYBRIDIZATION                  F
 ASSIGN_VALBOND_CENTER                 F
 ATOM_TYPE                             T
 ATOM_TYPE_ALL                         T
 CALCULATE_BOND_ORDER                  F
END
#
ATOMTYPES
 Mg         Mg     24.30500  2.0000   3   0   0
 O          O      15.99940 -2.0000   2   0   0
END
#
POLAR_ATOMTYPES
 O     SHELLMODEL_CSS        QUARTIC       -2.6200   876.9736     0.0000
END
#
DIAGONAL_VDW
 Mg          IGNORE       0.0000000000000000E+00
 O           IGNORE       0.0000000000000000E+00
END
#
ATOM_TYPING_RULES
END
#
#
OFF_DIAGONAL_VDW
 O        Mg          BUCKINGHAM    3.262642621994019        26565.17578125000       0.0000000000000000E+00  P*  
 O        O           BUCKINGHAM    6.711409568786621        524938.9375000000        642.9141845703125      P*  
END
#
COULOMBIC
 X        X           CONST-EPS 
END
