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= pyridine dimer : ENERGY-SCAN : ISA-based distributed density overlap =

[[attachment:pyridine2_daTZ_ISA_aTZset2.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       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  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/N
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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  MIN-S-EXP =  0.000
        #include-camcasp basis/auxiliary/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/H
        Symmetry Exclude = S
        #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/ISA/set2/N
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #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/ISA/set2/C
        Symmetry Exclude = S
        #include-camcasp basis/auxiliary/aug-cc-pVTZ/C
      ---
   End
END

! The grid matters here. These parameters should be sufficient.

BEGIN GRID
  Molecule pyridine1
  Angular 200
  Radial  100
END

BEGIN GRID
  Molecule pyridine2
  Angular 200
  Radial  100
END

! Set this to FALSE as the auxiliary basis sets are type-MC

SET DF
  REDO-DF-ON-ROTATION   False
END

! Perform the RHO-type density fitting for each of the monomers

BEGIN DF
  Molecule pyridine1
  Type RHO
  Eta = 0.0 
  Lambda = 0.0 
  Gamma = 0.0
  Print only normalization constraints
  Solver LU
END
BEGIN DF
  Molecule pyridine2
  Type RHO
  Eta = 0.0 
  Lambda = 0.0 
  Gamma = 0.0
  Print only normalization constraints
  Solver LU
END

! Setting for the ISA calculation. But we do not perform the ISA here:
! We read a pre-computed solution from file using the RESTART block.

Begin Stockholder
  Molecule pyridine1
  DF = Drho
  W-INIT = ONE-GTO   ALPHA0 = 1.0
  ISA-Algorithm A+DF  Zeta = 0.9
  DF-PARAMETERS Lambda = 1000.0
  Solver LU
  Convergence
    Convergence-Type W
    EPS-Norm = 1.0e-10
    EPS-Q    = 1.0e-4
    Max-Iter = 60
    W-Damping = 0.0
    W-Mix-Fraction = 0.0  Skip-Iterations = 20
    W-Eps = 0.17  S-Block-Only Couple  Switch-On-Eps-Norm = 1.0e-04
    Positive-W   Lambda = 0.0001 for Max-Alpha = 2.0  AUTO
    Tail-Iterations = 10
  End
  W-TAILS
    Activate at Eps-Norm = 1e-12 or Max-Iter = 100
    Func = 1
    R1-Multiplier = 2.0
    R2-Multiplier = 3.0
    Fit-Type = 3
    W-Tests
  END
  Restart
    File pyridine_daTZ_aQZset2_A+DFz0.9.ISA
    Iterate No
    Test    Yes
  End
End

! Useful to calculate multipole to make sure it was all OK
! Note that without iterations these may not come out accurate.

Begin Multipoles
  Molecule pyridine1
  DF Type ISA
  Rank 4
End

! Same for the second molecule

Begin Stockholder
  Molecule pyridine2
  DF = Drho
  W-INIT = ONE-GTO   ALPHA0 = 1.0
  ISA-Algorithm A+DF  Zeta = 0.9
  DF-PARAMETERS Lambda = 1000.0
  Solver LU
  Convergence
    Convergence-Type W
    EPS-Norm = 1.0e-10
    EPS-Q    = 1.0e-4
    Max-Iter = 60
    W-Damping = 0.0
    W-Mix-Fraction = 0.0  Skip-Iterations = 20
    W-Eps = 0.17  S-Block-Only Couple  Switch-On-Eps-Norm = 1.0e-04
    Positive-W   Lambda = 0.0001 for Max-Alpha = 2.0  AUTO
    Tail-Iterations = 10
  End
  W-TAILS
    Activate at Eps-Norm = 1e-12 or Max-Iter = 100
    Func = 1
    R1-Multiplier = 2.0
    R2-Multiplier = 3.0
    Fit-Type = 3
    W-Tests
  END
  Restart
    File pyridine_daTZ_aQZset2_A+DFz0.9.ISA
    Iterate No
    Test    Yes
  End
End

Begin Multipoles
  Molecule pyridine2
  DF Type ISA
  Rank 4
End

! Integral switches in the energy modules
! MC/MC: We need switch = 0 to ensure that error cancellation works
! in our favour. This is a systematic error cancellation that results
! from the DF. It affects E(1)elst and seems to be needed for the MC/MC
! basis case only.

Set E1elst
  Integral switch = 0
End
Set E1exch
  ! Overlap integrals Algorithm DF without constraints
  Integral switch = 0
End

! This is where the distributed density-overlap parameters are set.
! We use the ISA-based partitioning on a density obtained using DF without
! constraints. The ISA-based partitioning algorithm can be done
! in basis-space (not a good idea) or in real-space. The latter is
! much more accurate, but takes much longer.
! We set the grid parameters for the integration. These parameters
! are known to work well.

Set Dist-Dens-Overlap
  Type ISA
  DF-Type OO without constraints
  ISA-DIST-TYPE GRID
  DF-INTEGRAL-SWITCH = 1   ( used for Type DF )
  Integration-Grid  Radial 40  Angular 200
  ISA-Options TAIL-FIX = False
  Print-Results No
End

! Energy-scan for E(1)elst and overlap only. The former costs nothing
! more and serves as a check on the results.

Begin Energy-Scan
  Probe pyridine1 with pyridine2
  Energy  E1elst & Overlap ( E1exch and Overlap )
  ! Energy  Nothing
  Units Bohr
  Debug
  #include pyr2-scan4.geom 
End


FINISH

}}}