## page was renamed from AJMGrpOnly/data/pyridine/saptdft

<<TableOfContents()>>

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= 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

[[attachment: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. 

[[attachment: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:
  * [[attachment:dataset1.geom.gz|geometry file only]]
  * [[attachment:eint-sadlejmc_-scan2-dataset1-e1exchs2.dat.gz|geometry and energies]]

= 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.

Gzipped file of energies and geometry parameters:
  * [[attachment:dataset2.geom.gz|geometry file only]]
  * [[attachment:eint-sadlejmc_-iter0-3-dataset2-e1exchs2.dat.gz|geometry and energies]]