Formamide : Energy scan for display

As with any ENERGY-SCAN, pay attention to the units of energy: do you want it to be cm-1 or kJ/mol? Or something else? Of course you can convert units later using the PROCESS code, but it's best to get it right at this stage. Here I've used kJ/mol.

To convert units using PROCESS create a file like this:

Global
  Units kJ/mol
End

Energy
  Read  formamide_aQZ_iso1.00E-03_Q_elst.dat
  Write formamide_aQZ_iso1.00E-03_Q_elst_kJ.dat
End

Finish

Call it convert_to_kJ.prss and run it through PROCESS

$ process < convert_to_kJ.prss

Here's the formamide ENERGY-SCAN example:

TITLE formamide
TITLE Basis: aug-cc-pVQZ
TITLE CalculationType: PROPERTIES

MEMORY       2048 MB 

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

MOLECULE formamide at 0.0 0.0 0.0
   Charge    0
   Echo No
   Hessian format SAPT2006
   MO-file HCONH2-A-asc.movecs format ASCII-2
   IP     0.373373 a.u.
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      C          6.0        0.73690219      -0.29016270       0.00000000  TYPE C
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/C
      ---
      O          8.0       -0.41965533      -2.26421099       0.00000000  TYPE O
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/O
      ---
      N          7.0       -0.33761508       2.03824113       0.00000000  TYPE N
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/N
      ---
      H1         1.0        2.82092994      -0.20596490       0.00000000  TYPE H1
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/H
      ---
      H2         1.0       -2.23332780       2.19617606       0.00000000  TYPE H2
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/H
      ---
      H3         1.0        0.72278745       3.61139057       0.00000000  TYPE H3
        #include-camcasp basis/gamess_us/aug-cc-pVQZ/H
      ---
   End
   Basis Aux
        Spherical
        Units Bohr
        Format TURBOMOLE
      C          6.0        0.73690219      -0.29016270       0.00000000  TYPE C
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/C
      ---
      O          8.0       -0.41965533      -2.26421099       0.00000000  TYPE O
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/O
      ---
      N          7.0       -0.33761508       2.03824113       0.00000000  TYPE N
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/N
      ---
      H1         1.0        2.82092994      -0.20596490       0.00000000  TYPE H1
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H2         1.0       -2.23332780       2.19617606       0.00000000  TYPE H2
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
      H3         1.0        0.72278745       3.61139057       0.00000000  TYPE H3
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVQZ/H
      ---
   End
END

SET QUAD
  Type Gauss-Legendre
  Beta 0.5
END

BEGIN GRID
  Molecule formamide
  Angular 200
  Radial  100
END

SET Lattice
  Charge   1.0
  LoLim    2.0
  HiLim    4.0
  Random   2000
  Seed     1
END
SET PROPAGATOR
  Type CKS
  Hessians Internal
  DF with constraints
  DF-integrals
END

SET DF-INTEGRALS
  DF-TYPE-MONOMER NN
END

BEGIN DF
  Molecule formamide
  Type RHO
  Eta = 0.0
  Lambda = 1000.0
  Print only normalization constraints
  Solver GELSS Condition = 1e-15
END

Begin Energy-Scan
  Scan formamide with Charge +1.0
  Energies E1elst
  Units Bohr
  Points
    Translations-Only
    #include formamide_1.00E-02_iso.grid
  ---
  Energy-File  formamide_aQZ_iso1.00E-02_Q_elst
End


FINISH