## page was renamed from AJMGrpOnly/orient/examples/water2-orient-energy-calculation
## page was renamed from ajm/orient/examples/water2-orient-energy-calculation
## page was renamed from ajmorientexampleswater2-orient-energy-calculation
#acl +All:read apw185:read,write,delete Known:read All:
<<TableOfContents()>>

== Water dimer Orient commands ==
Orient commands for the water dimer interaction energy calculation. Save this in a file called ''H2O-dimer.ornt'' The actual name doesn't matter very much, but it will help to be consistent. The ''.ornt'' suffix indicates that this is an Orient command file.

  * [[attachment:H2O-dimer.ornt]]

{{{

UNITS BOHR

Parameters
      Sites      20 polarizable      20
      S-functions 50000
      Alphas 50000
      Parameter-sets 50000
      Pairs 100000
End

Types
      O           Z     8
      H           Z     1
End

Variables
  Rx  0.0 B
  Ry  0.0 B
  Rz  0.0 B
  alpha 0.0 D
  Nx  0.0
  Ny  0.0
  Nz  1.0
  Index 0
End

Molecule  H2O_A at  0.0 0.0 0.0
  ! Units BOHR
  ! O           0.00000000    0.00000000    0.00000000   Type O
  ! H1         -1.45365196    0.00000000   -1.12168732   Type H1
  ! H2          1.45365196    0.00000000   -1.12168732   Type H2
  #include H2O_daTZ_DMA2_L4.mom
End
Edit H2O_A
   #include H2O.axes
   Bonds Auto
End
Polarizabilities for H2O_A
   ! Assumed that the pols are in the local-axes
   ! So they are read after axes are defined
   Read rank 1
     #include H2O_daTZ_ref_wt4_L1_static.pol
   End
   Limit rank 1 for O H1 H2
End

Molecule  H2O_B at  Rx Ry Rz ROTATED BY alpha ABOUT Nx Ny Nz
  ! Units BOHR
  ! O           0.00000000    0.00000000    0.00000000   Type O
  ! H1         -1.45365196    0.00000000   -1.12168732   Type H1
  ! H2          1.45365196    0.00000000   -1.12168732   Type H2
  #include H2O_daTZ_DMA2_L4.mom
End
Edit H2O_B
   #include H2O.axes
   Bonds Auto
End
Polarizabilities for H2O_B
   ! Assumed that the pols are in the local-axes
   ! So they are read after axes are defined
   Read rank 1
     #include H2O_daTZ_ref_wt4_L1_static.pol
   End
   Limit rank 1 for O H1 H2
End

Units Hartree Bohr 

Pairs
  ! First we define the short-range repulsion parameters
  ! ***This is not meant to be a very useful potential! 
  !    It has been taken from an early stage in the fitting process
  !    and includes only first-order short-range effects. I.e., no charge-transfer
  H  H           rho       alpha
    00 00 0   3.671346    1.765547
    00 10 1  -0.316753
    10 00 1  -0.316753
  END
  O  H           rho       alpha
    00 00 0   4.966920    1.922795
    00 10 1  -0.264044
    10 00 1  -0.016025
    20 00 2   0.032885
  END
  O  O           rho       alpha
    00 00 0   5.621948    2.154523
    00 10 1  -0.052563
    10 00 1  -0.052563
    00 20 2  -0.019649
    20 00 2  -0.019649
  END
  ! Now define the damping factors
  ! Dispersion uses a common damping for all site pairs, but the 
  ! Polarization/Induction is damped according to site-type pairs.
  Dispersion damping factor 1.93
  H  O
    Induction  damping factor 1.61
  End
  O  O
    Induction  damping factor 1.09
  End
  H  H
    Induction  damping factor 1.80
  End
  ! The dispersion model (isotropic L1 from PBE0/AC daTZ properties)
  O  O               C6
    00   00   0   22.10714
  End
  H  O               C6
    00   00   0   4.736933
  End
  H  H               C6
    00   00   0   1.024315
  End
End

Units Bohr kJ/mol

Switch Induce On Iterate Off
Options
  Induction Iterations -1 Convergence 1e-12
End
Energy Table Format f12.6 Print er es ind disp total
  Variables
  Index  Rx              Ry         Rz     alpha       Nx        Ny        Nz
  #include globalminconfig.geom
End

Finish

}}}