Contents
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 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