## page was renamed from AJMGrpOnly/camcasp/isa/examples/h2o_display_orient
## page was renamed from ajm/camcasp/isa/examples/h2o_display_orient
#acl +All:read apw185:read,write,delete Known:read All:

<<TableOfContents()>>

= H2O : display : Orient command file =

{{{
! ORIENT display commands

UNITS BOHR

Parameters
      Sites     10 polarizable      8
      S-functions 50000
      Alphas 50000
      Parameter-sets 50000
      Pairs 100000
End

Types
      O          Z     8
      H          Z     1
End

Molecule  H2O 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 H
  ! H2          1.45365196    0.00000000   -1.12168732   Type H
  #include H2O_aTZ_DMA2_L4L1.mom
  ! #include H2O-aTZ-BSISA-g1e-2.mom
End
Edit H2O
   ! #include H2O.axes
   Bonds Auto
End

Units Bohr kJ/mol

! This is a probe of the induction energy
Atom X at 0.0 0.0 0.0 rank 0
  Q00 = 1.0

End

Display energy
  Title "H2O...Q 1.0 Elst "
  Molecule H2O
  ! * Use the Compare line for energy comparisons and
  ! * comment out the Radii, Step and Grid lines
  ! Compare with energy_values.dat
  Radii scale 2.0
  Step 0.75 B
  Grid exp
  Colour-map
    0   210  0.25  1
    6   240  0.75  1
   12   300  1.0   0
   18   360  0.75  1
   24   390  0.25  1
  End
  Viewport 10
  Colour-scale min -60 max +50 top +50
  Probe X
  Ball-and-stick
  ! * Uncomment the following line for the grid:
  ! Write H2O_aTZ_DMA2_L4L1_2vdW.grid  values
End

Finish

}}}