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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.
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