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Methane dimer : SAPT(DFT)

Cluster command files

• CH4_dimer_SAPTDFT.clt

Title CH4 dimer : SAPT(DFT)

Global
  Units Bohr Degrees
  Overwrite Yes
End

Molecule CH4_A
  I.P. 0.4634 a.u.
  ! Vibrationally averaged geom.
  C   6.0    0.0000000000    0.0000000000    0.0000000000 Type C 
  H1  1.0    0.0000000000    2.0770357780    0.0000000000 Type H
  H2  1.0    1.6958926074   -0.6923452530    0.9791240615 Type H
  H3  1.0   -1.6958926074   -0.6923452530    0.9791240615 Type H
  H4  1.0    0.0000000000   -0.6923452530   -1.9582481041 Type H  
End

Molecule CH4_B
  I.P. 0.4634 a.u.
  ! Vibrationally averaged geom.
  C   6.0    0.0000000000    0.0000000000    0.0000000000 Type C 
  H1  1.0    0.0000000000    2.0770357780    0.0000000000 Type H
  H2  1.0    1.6958926074   -0.6923452530    0.9791240615 Type H
  H3  1.0   -1.6958926074   -0.6923452530    0.9791240615 Type H
  H4  1.0    0.0000000000   -0.6923452530   -1.9582481041 Type H  
End

Rotate CH4_B by {alpha} about {Nx} {Ny} {Nz}
Place  CH4_B at {Rx} {Ry} {Rz}

Run-Type
  SAPT(DFT)
  Molecules   CH4_A and CH4_B
  File-prefix {job}
  Basis      aTZ     Type MC+
  Mid-Bond   3s2p1d  Type Weighted
  Aux-Basis  aTZ     Type DC+
  Functional PBE0
  AC         MULTPOLE
  Kernel     ALDA+CHF
  SCFcode    DALTON2006
  !
  Interface files
End

Finish

File snippet for $\delta^{\rm HF}$ calculation:

CH4_deltaHF

Run-Type
  DeltaHF
  Molecules   CH4_A and CH4_B
  File-prefix {job}
  Basis      aTZ     Type DC+
  Mid-Bond   3s2p1d  Type Weighted
  Aux-Basis  aTZ     Type DC+

  SCFcode    DALTON2006
  !
  Interface file
End

Dataset : 2648 random dimers

• 2648 random dimers obtained using the algorithm described in the CamCASP User's Guide
• Main basis: aug-cc-pVTZ basis with 3s2p1d mid-bond set in MC+ format
• Aux basis: RI-MP2 aug-cc-pVTZ in DC+ format
• ALDA+CHF kernel (generated in CamCASP)
• PBE0/AC (AC=THFA) with DALTON2006

Geometry file and energy file:

• ch4-2648dimers.geom.gz

• eint_saptdft_atzmc_2648dimers.dat.gz