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<<TableOfContents()>>

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

Here the auxiliary basis sets are of type DC, that is, the auxiliary basis of pyridine1 also includes the auxiliary basis functions located on pyridine2 and vice versa. The auxiliary basis sets must be defined to be in the order '''A''' followed by '''B'''. In this case, as the monomers are identical, this does not matter. But if say we had CO interacting with H2O, then the auxiliary basis of CO would have sites listed in the order '''C, O, H, H, O''' and that for H2O would have sites in exactly the same order. This is very important.

The actual coordinates of the aux basis functions on the dummy sites does not matter. These coordinates will be updated by the code.

[[attachment:pyridine2_daTZMC_aTZDC_E1_scan.cks]]

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

MEMORY       8 GB

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 DC
      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---

      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #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 DC
      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---

      H1         1.0       -3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H2         1.0       -4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H3         1.0        0.00000000      -4.70080300       0.00000000  TYPE H3
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H4         1.0        4.05745524      -2.27382980       0.00000000  TYPE H2
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      H5         1.0        3.87454677       2.40829326       0.00000000  TYPE H1
        Limit G  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/H
      ---
      N          7.0        0.00000000       2.61319624       0.00000000  TYPE N
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/N
      ---
      C1         6.0       -2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C2         6.0       -2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C3         6.0        0.00000000      -2.65300899       0.00000000  TYPE C3
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C4         6.0        2.24974336      -1.31486189       0.00000000  TYPE C2
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
      C5         6.0        2.14372406       1.30476509       0.00000000  TYPE C1
        Limit G  MIN-S-EXP = 0.0
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
   End
END

! These two edit commands are needed (at present) to get the code to
! recognise that each molecule has a partner. The partner is used to
! determine the location of sites in the auxiliary basis set.

Edit pyridine1
  Partner-Monomer = pyridine2
  Update Geometry
End

Edit pyridine2
  Partner-Monomer = pyridine1
  Update Geometry
End


BEGIN GRID
  Molecule pyridine1
  Angular 200
  Radial  100
END

BEGIN GRID
  Molecule pyridine2
  Angular 200
  Radial  100
END

! This time we need to force the density-fitting to be re-done for
! every dimer geometry. This is do as the auxiliary basis sets for
! each of the monomers depends on the dimer geometry as they are
! of DC type. 
! NOTE: If this is set to FALSE, the module will automatically
!       trap the error and make the change.

SET DF
  REDO-DF-ON-ROTATION   True
END

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

! Settings in the DF-INTEGRAL module to calculate only OO-type integrals.

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

! Set options in the energy modules to get more accurate integrals.

Set E1elst
  Integral switch = 1
End
Set E1exch
  Integral switch = 1
End

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


FINISH

}}}