Example: Grimme Molecular Mechanics dispersion-corrected functionals (DFT-D3-BJ)

Download MM_Dispersion.run

#! /bin/sh

# In this example a structure with 2 benzene molecules and a hydrogen molecule
# is optimized with the Grimme dispersion corrected PBE, in this case the (so
# far) latest variant the DFT-D family, which is DFT-D3-BJ. Needed is the subkey
# DISPERSION in the key XC, and the arguments Grime3 and BJDAMP. If one starts
# with atomic fragments the part of the bond energy that is due to the Grimme
# dispersion corrected functional is both inter-molecular as well as intra-
# molecular.


$ADFBIN/adf <<eor
Title Geometry optimization with Grimme3-BJ dispersion correction for GGA
basis
  type TZP
  core small
End

XC
  GGA PBE 
  DISPERSION Grimme3 BJDAMP
End

geometry
  converge grad=0.0001 rad=0.001
  iterations 50
end

SCF
  Iterations  60
  Converge  1.0E-06  1.0E-6
End

noprint sfo

Atoms   cartesians
C  0.000000000000     3.050000000000     1.391500000000
H  0.000000000000     3.050000000000     2.471500000000
C  1.205074349366     3.050000000000     0.695750000000
H  2.140381785453     3.050000000000     1.235750000000
C  1.205074349366     3.050000000000    -0.695750000000
H  2.140381785453     3.050000000000    -1.235750000000
C -0.000000000000     3.050000000000    -1.391500000000
H -0.000000000000     3.050000000000    -2.471500000000
C -1.205074349366     3.050000000000    -0.695750000000
H -2.140381785453     3.050000000000    -1.235750000000
C -1.205074349366     3.050000000000     0.695750000000
H -2.140381785453     3.050000000000     1.235750000000
C -1.205074349366    -3.050000000000    -0.695750000000
H -2.140381785453    -3.050000000000    -1.235750000000
C -0.000000000000    -3.050000000000    -1.391500000000
H -0.000000000000    -3.050000000000    -2.471500000000
C  1.205074349366    -3.050000000000    -0.695750000000
H  2.140381785453    -3.050000000000    -1.235750000000
C  1.205074349366    -3.050000000000     0.695750000000
H  2.140381785453    -3.050000000000     1.235750000000
C -0.000000000000    -3.050000000000     1.391500000000
H -0.000000000000    -3.050000000000     2.471500000000
C -1.205074349366    -3.050000000000     0.695750000000
H -2.140381785453    -3.050000000000     1.235750000000
H  0.0                0.35               0.0           
H  0.0               -0.35               0.0           
End

eor

mv TAPE21 Grimme-dispersion.t21


# The next calculations in this example demonstrate dispersion corrections when
# using non-atomic fragments. First three molecules (2 benzene molecules and a
# hydrogen molecule) are calculated . Needed again is the subkey DISPERSION in
# the key XC.


$ADFBIN/adf <<eor
Title Grimme3-BJ dispersion-corrected GGA
basis
  type TZP
  core small
End

XC
  GGA PBE 
  DISPERSION Grimme3 BJDAMP
End

SCF
  Iterations  60
  Converge  1.0E-06  1.0E-6
End

noprint sfo

Atoms
C         0.000000    1.398973   -3.054539
H         0.000000    2.490908   -3.049828
C         1.211546    0.699486   -3.054539
H         2.157190    1.245454   -3.049828
C         1.211546   -0.699486   -3.054539
H         2.157190   -1.245454   -3.049828
C         0.000000   -1.398973   -3.054539
H         0.000000   -2.490908   -3.049828
C        -1.211546   -0.699486   -3.054539
H        -2.157190   -1.245454   -3.049828
C        -1.211546    0.699486   -3.054539
H        -2.157190    1.245454   -3.049828
End

eor

mv TAPE21 benzene1.t21

$ADFBIN/adf <<eor
Title Grimme3-BJ dispersion-corrected GGA
basis
  type TZP
  core small
End

XC
  GGA PBE 
  DISPERSION Grimme3 BJDAMP
End

SCF
  Iterations  60
  Converge  1.0E-06  1.0E-6
End

noprint sfo

Atoms
C        -1.211546   -0.699486    3.054539
H        -2.157190   -1.245454    3.049828
C         0.000000   -1.398973    3.054539
H         0.000000   -2.490908    3.049828
C         1.211546   -0.699486    3.054539
H         2.157190   -1.245454    3.049828
C         1.211546    0.699486    3.054539
H         2.157190    1.245454    3.049828
C         0.000000    1.398973    3.054539
H         0.000000    2.490908    3.049828
C        -1.211546    0.699486    3.054539
H        -2.157190    1.245454    3.049828
End

eor

mv TAPE21 benzene2.t21

$ADFBIN/adf <<eor
Title Grimme3-BJ dispersion-corrected GGA
basis
  type TZP
  core small
End

XC
  GGA PBE 
  DISPERSION Grimme3 BJDAMP
End

SCF
  Iterations  60
  Converge  1.0E-06  1.0E-6
End

noprint sfo

Atoms
H         0.000000    0.000000   -0.377906
H         0.000000    0.000000    0.377906
End

eor

mv TAPE21 h2.t21

$ADFBIN/adf <<eor
Title Grimme3-BJ dispersion-corrected GGA

Fragments
  b1 benzene1.t21
  b2 benzene2.t21
  h2 h2.t21
End

XC
  GGA PBE 
  DISPERSION Grimme3 BJDAMP
End

SCF
  Iterations  60
  Converge  1.0E-06  1.0E-6
End

noprint sfo

Atoms
C         0.000000    1.398973   -3.054539  f=b1
H         0.000000    2.490908   -3.049828  f=b1
C         1.211546    0.699486   -3.054539  f=b1
H         2.157190    1.245454   -3.049828  f=b1
C         1.211546   -0.699486   -3.054539  f=b1
H         2.157190   -1.245454   -3.049828  f=b1
C         0.000000   -1.398973   -3.054539  f=b1
H         0.000000   -2.490908   -3.049828  f=b1
C        -1.211546   -0.699486   -3.054539  f=b1
H        -2.157190   -1.245454   -3.049828  f=b1
C        -1.211546    0.699486   -3.054539  f=b1
H        -2.157190    1.245454   -3.049828  f=b1
C        -1.211546   -0.699486    3.054539  f=b2
H        -2.157190   -1.245454    3.049828  f=b2
C         0.000000   -1.398973    3.054539  f=b2
H         0.000000   -2.490908    3.049828  f=b2
C         1.211546   -0.699486    3.054539  f=b2
H         2.157190   -1.245454    3.049828  f=b2
C         1.211546    0.699486    3.054539  f=b2
H         2.157190    1.245454    3.049828  f=b2
C         0.000000    1.398973    3.054539  f=b2
H         0.000000    2.490908    3.049828  f=b2
C        -1.211546    0.699486    3.054539  f=b2
H        -2.157190    1.245454    3.049828  f=b2
H         0.000000    0.000000   -0.377906  f=h2
H         0.000000    0.000000    0.377906  f=h2
End

eor

mv TAPE21 fragments.t21