Pyridine dimer : SAPT(DFT) data

Sadlej pVTZ MC+ basis

Summary:

DFT: PBE0/AC AC=Exact Tozer-Handy splicing with Fermi-Amaldi long-range form
Kernel: ALDA+CHF or ALDAX+CHF (indicated below)
Main basis: Sadlej pVTZ in MC+ format with 3s2p1d mid-bond set
Aux basis: RI-MP2 aug-cc-pVTZ basis with appropriate aux set for mid-bond.

Some calculations were performed a very long time ago and may not be of sufficiently high quality.

The Sadlej MC+ basis is a good one, but will underestimate the dispersion energy by between 5 to 10%. Comparisons with energies from aTZ+Mb3 MC+ (Mb3=3s3p2d2f mid-bond set) calculations show that the errors are largest for the parallel stacked dimer configurations where the error is nearly 10%.

Cluster files

High-level command files used to generate the SAPT(DFT) interaction energies

pyr2_saptdft_sadlejMC+.clt

Title Pyridine : SAPT(DFT) scan file

Global
  Units Bohr Degree
  Overwrite Yes
End

Molecule pyr1
 ! Optimzed with PBE0/cc-pVTZ Gaussian03
 ! C2v symmetry
 IP  0.3488  a.u.
 Units Angstrom
 H1 1.0     -2.050322    1.274414    0.000000
 H2 1.0     -2.147113   -1.203259    0.000000
 H3 1.0      0.000000   -2.487558    0.000000
 H4 1.0      2.147113   -1.203259    0.000000
 H5 1.0      2.050322    1.274414    0.000000
 N  7.0      0.000000    1.382844    0.000000
 C1 6.0     -1.134410    0.690452    0.000000
 C2 6.0     -1.190513   -0.695795    0.000000
 C3 6.0      0.000000   -1.403912    0.000000
 C4 6.0      1.190513   -0.695795    0.000000
 C5 6.0      1.134410    0.690452    0.000000
End
Molecule pyr2
 ! Optimzed with PBE0/cc-pVTZ Gaussian03
 ! C2v symmetry
 IP  0.3488  a.u.
 Units Angstrom
 H1 1.0     -2.050322    1.274414    0.000000
 H2 1.0     -2.147113   -1.203259    0.000000
 H3 1.0      0.000000   -2.487558    0.000000
 H4 1.0      2.147113   -1.203259    0.000000
 H5 1.0      2.050322    1.274414    0.000000
 N  7.0      0.000000    1.382844    0.000000
 C1 6.0     -1.134410    0.690452    0.000000
 C2 6.0     -1.190513   -0.695795    0.000000
 C3 6.0      0.000000   -1.403912    0.000000
 C4 6.0      1.190513   -0.695795    0.000000
 C5 6.0      1.134410    0.690452    0.000000
End

Rotate pyr2 by {alpha} about {Nx} {Ny} {Nz}
Place  pyr2 at {Rx} {Ry} {Rz}

Run-Type
  SAPT(DFT)
  Molecule pyr1 and pyr2
  Basis     Sadlej Type MC+
  MidBond   3s2p1d Type Weighted
  Aux-Basis aTZ    Type DC+
  DFTcode   DALTON2006
  AC        MULTPOLE
  Func      PBE0
  Kernel    ALDA+CHF
  File-prefix {job}
  Interface file
  Memory 6 GB
  Options NO-3rd-Order
End

Finish

Cluster file snippet for the $\delta^{\rm HF}$ energy calculation.

pyr2_deltahf_SadlejDC+.clt

Run-Type
  DeltaHF
  Molecule pyr1 and pyr2
  Basis     Sadlej Type DC+
  MidBond   3s2p1d Type Weighted
  Aux-Basis aTZ    Type DC+
  DFTcode   DALTON2006
  File-prefix {job}
  Interface file
  Memory 6 GB
  Options NO-3rd-Order
End

Dataset(1)

500 dimer orientations
Pseudo-random using algorithm described in CamCASP User's Guide
Some failures
ALDA+CHF response kernel computed with DALTON2006+patched with patch from SAPT2008 code
Sadlej pVTZ basis in MC+ format
PBE0/AC (THFA asymptotic correction)
$S^2$ approximation used for all exchange energies, including $E^{(1)}_{\rm exch}$.
$E^{(2)}_{\rm exch-disp}$ estimated by scaling.

Gzipped file of energies and geometry parameters:

Dataset(2)

257 low energy dimers
ALDAX+CHF response kernel
Sadlej pVTZ basis in MC+ format
PBE0/AC (THFA asymptotic correction)
$S^2$ approximation used for all exchange energies, including $E^{(1)}_{\rm exch}$.
$E^{(2)}_{\rm exch-disp}$ estimated by scaling.