! ORIENT display commands

UNITS BOHR

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

Types
      C          Z     6
      O          Z     8
      N          Z     7
      H1         Z     1
      H2         Z     1
      H3         Z     1
End

Molecule  HCONH2 at  0.0 0.0 0.0
    #include formamide_aQZ_B+DF_z0.1_aQZset2_L4.mom
End
Edit HCONH2
   Bonds Auto
   Limit Rank 0 for sites C O N
   Limit Rank 0 for sites H1 H2 H3
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 "HCONH2...Q 1.0 Elst "
  Molecule HCONH2
  ! * Use the Compare line for energy comparisons and
  ! * comment out the Radii, Step and Grid lines
  Import formamide_1.00E-03_iso_aQZ_Q.elst Reference
! 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 08
  Colour-scale min -30 max +30 top +30
  Probe X
  Ball-and-stick
  ! * Uncomment the following line for the grid:
  ! Write HCONH2_2vdW.grid no values
End

Finish