#acl +All:read apw185:read,write,delete Known:read All:

<<TableOfContents()>>

= pyridine dimer : ENERGY-SCAN : MC/MC =

In this example, the MO files are the older, BINARY kind. Also, they are the same for both molecules. Finally, notice that the two pyridine molecules are initially placed on the same location. This is correct. This position determined the reference orientation/position of the molecules. The parameters in the [[AJMPublic/camcasp/energy-scan-module/pyr2-geometry-file|geometry file pyr2-scan.geom]] will be used to translate/rotate the second pyridine molecule. 


{{{
TITLE pyridine1 and pyridine2
TITLE Basis d-aug-cc-pVTZ and type MC
TITLE Midbonds NONE and type weighted
TITLE CalculationType: SAPT(DFT)

MEMORY       4096 MB

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

MOLECULE pyridine1 at 0.0 0.0 0.0
   Charge    0
   Echo No
   Hessian format SAPT2006
   MO-file vectA-daTZ.data Format BINARY
   IP     0.500000 a.u.
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      Type MC
      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
   End
   Basis Aux
      Spherical
      Units Bohr
      Format TURBOMOLE
      Type MC
      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
   End
END

MOLECULE pyridine2 at 0.0 0.0 0.0
   Charge    0
   Echo No
   Hessian format SAPT2006
   MO-file vectA-daTZ.data Format BINARY
   IP     0.500000 a.u.
   Basis Main
      Spherical
      Units Bohr
      Format GAMESS
      Type MC
      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        #include-camcasp basis/gamess_us/d-aug-cc-pVTZ/C
      ---
   End
   Basis Aux
      Spherical
      Units Bohr
      Format TURBOMOLE
      Type MC
      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        Limit G
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G 
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
   End
END

BEGIN GRID
  Molecule pyridine1
  Angular 200
  Radial  100
END

BEGIN GRID
  Molecule pyridine2
  Angular 200
  Radial  100
END

! This is important as it save a lot of computer time
! As both the main and auxiliary basis sets are type MC, 
! all objects, including the DF solution matrices can be 
! rotated with the molecules. So no re-calculations are needed.

SET DF
  REDO-DF-ON-ROTATION   False
END

! Various DF parameters. 

SET DF
  Molecule pyridine1
  Type OO
  Eta = 0.0
  Lambda = 0.0
  Gamma = 0.0
  Print only normalization constraints
  Solver LU
END
SET DF
  Molecule pyridine2
  Type OO
  Eta = 0.0
  Lambda = 0.0
  Gamma = 0.0
  Print only normalization constraints
  Solver LU
END

! Only occupied-occupied (OO) type integrals are needed.
! This saves computer time. The default is to compute 
! integrals in the OV and VV spaces too. Not needed for
! first-order energies.

Set DF-INTS
  DF-TYPE-MONOMER  OO
  DF-TYPE-DIMER    OO
End

! Set the integral switches in the energy modules. 
! Switch = 1 causes the code to compute the overlap and nuclear
! integrals without density-fitting (i.e. they are more accurate), but this introduces
! a large error in E(1)elst as there is no error cancellation. 
! For some reason this error cancellation is needed when we use an MC-type
! aux basis. So here we use switch = 0 to force CamCASP to use the 1-electron
! integrals with density-fitting. This results in more accurate E(1)elst, but
! bear in mind that E(1)elst with an MC-type main basis will never be 
! accurate enough.

Set E1elst
  Integral switch = 0
End
Set E1exch
  Integral switch = 0
End

Begin Energy-Scan
  Probe pyridine1 with pyridine2
  Energy  E1elst & E1exch
  Units Bohr
  ! Debug
  #include pyr2-scan.geom
End


FINISH

}}}