water dimer : CamCASP Overlap Model input file

TITLE H2OA and H2OB CalculationType: Overlap Model

MEMORY       2048 MB

SET Global_data
  Units Bohr kJ/mol
  Scf-code DALTON
  XC-func PBE0
  Overwrite yes
END

MOLECULE H2OA at 0.0 0.0 0.0
   Charge    0
   Echo No
   Hessian format SAPT2006
   Skip MOs
   IP     0.463800 a.u.
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      Type MC
      O          8.0        0.00000000       0.00000000       0.00000000  TYPE O
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/O
      ---
      H1         1.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H2         1.0        1.45365196       0.00000000      -1.12168732  TYPE H
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
   End
   Basis Aux
      Cartesian
      Units Bohr
      Format TURBOMOLE
      Type DC
      O          8.0        0.00000000       0.00000000       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/O
      ---
      H1         1.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H2         1.0        1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      O          0.0        0.00000000       0.00000000       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/O
      ---
      H1         0.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H2         0.0        1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
   End
END

MOLECULE H2OB at 0.0 0.0 0.0
   Charge    0
   Echo No
   Hessian format SAPT2006
   Skip MOs
   IP     0.463800 a.u.
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      Type MC
      O          8.0        0.00000000       0.00000000       0.00000000  TYPE O
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/O
      ---
      H1         1.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H2         1.0        1.45365196       0.00000000      -1.12168732  TYPE H
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
   End
   Basis Aux
      Cartesian
      Units Bohr
      Format TURBOMOLE
      Type DC
      O          0.0        0.00000000       0.00000000       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/O
      ---
      H1         0.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H2         0.0        1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      O          8.0        0.00000000       0.00000000       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/O
      ---
      H1         1.0       -1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H2         1.0        1.45365196       0.00000000      -1.12168732  TYPE H
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
   End
END

Begin Overlap-model
  Units kJ/mol
  Weight Type 4 and E0 = 20.0
  Energy = E1exch (+ E1pen)
  Emin = 0.0001
  Emax = 500.0
  Constraint = 10e-6
  Condition = 10e-7
  Energy-file  Eint-H2O2-aTZ-2048-camcasp.dat
  Overlap-file ovr-H2O2-daTZ-tzvpp-GELSS-2048.dat
  Orient files No
  Orient files No
  Symmetrize
  (Debug)
End

FINISH