Example: Meta-GGA energy functionals: OH¶

#! /bin/sh


AMS_JOBNAME=TPSSh $AMSBIN/ams <<eor
System
  atoms
     O     0.000000    0.000000    0.108786
     H     0.000000    0.000000   -0.870284
  end
end

Task SinglePoint

Engine ADF
  title OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063
  dependency
    bas 1.0e-4
  end
  irrepoccupations
     A1 3 // 3
     A2 0 // 0
     B1 1 // 1
     B2 1 // 0
  end
  metagga
  basis
    type ET/ET-QZ3P
  end
  noprint BAS FIT FUNCTIONS SFO
  numericalquality VeryGood
  spinpolarization 1
  symmetry C(2V)
  unrestricted
  xc
    metahybrid TPSSh
  end
EndEngine
eor


AMS_JOBNAME=TPSS $AMSBIN/ams <<eor
System
  atoms
     O     0.000000    0.000000    0.108786
     H     0.000000    0.000000   -0.870284
  end
end

Task SinglePoint

Engine ADF
  title OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063
  dependency
    bas 1.0e-4
  end
  hartreefock
  irrepoccupations
     A1 3 // 3
     A2 0 // 0
     B1 1 // 1
     B2 1 // 0
  end
  metagga
  basis
    type ET/ET-QZ3P
  end
  noprint BAS FIT FUNCTIONS SFO
  numericalquality VeryGood
  spinpolarization 1
  symmetry C(2V)
  unrestricted
  xc
    metagga SCF TPSS
  end
EndEngine
eor

$AMSBIN/dirac -n1 < $AMSRESOURCES/Dirac/H
mv TAPE12 t12.rel

AMS_JOBNAME=H_HF $AMSBIN/ams <<eor
System
  Atoms
    H 0.0 0.0 0.0
  End
End
Task SinglePoint
Engine ADF
  create H file=$AMSRESOURCES/ADF/ET/ET-QZ3P/H
  hartreefock
  xc
    gga PBE
  end
  corepotentials t12.rel
     H 1
  end
EndEngine
eor

$AMSBIN/dirac -n1 < $AMSRESOURCES/Dirac/O
mv TAPE12 t12.rel


AMS_JOBNAME=O_HF $AMSBIN/ams <<eor
System
  Atoms
    O 0.0 0.0 0.0
  End
End
Task SinglePoint
Engine ADF
  create O file=$AMSRESOURCES/ADF/ET/ET-QZ3P/O
  hartreefock
  xc
    gga PBE
  end
  corepotentials t12.rel
     O 1
  end
EndEngine
eor


AMS_JOBNAME=H_HF_unr $AMSBIN/ams <<eor
System
  atoms
     H     0.0    0.0    0.0
  End
End

Task SinglePoint

Engine ADF
  title H unrestricted correction
  fragments
     H H_HF.results/adf.rkf
  end
  hartreefock
  metagga
  numericalquality VeryGood
  spinpolarization 1
  unrestricted
  xc
    gga PBE
  end
EndEngine
eor


AMS_JOBNAME=O_HF_unr $AMSBIN/ams <<eor
System
  atoms
     O     0.0    0.0    0.0
  end
end

Task SinglePoint

Engine ADF
  title O unrestricted correction
  fragments
     O O_HF.results/adf.rkf
  end
  hartreefock
  irrepoccupations
     sigma  3 // 3
     pi     2 // 0
  end
  metagga
  numericalquality VeryGood
  spinpolarization 2
  symmetry C(lin)
  unrestricted
  xc
    gga PBE
  end
EndEngine
eor


AMS_JOBNAME=OH_HF $AMSBIN/ams <<eor
System
  atoms
     O     0.000000    0.000000    0.108786
     H     0.000000    0.000000   -0.870284
  end
end
Task SinglePoint

Engine ADF
  title OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063
  dependency
    bas 1.0e-4
  end
  energyfrag
     O  O_HF_unr.results/adf.rkf
     H  H_HF_unr.results/adf.rkf
  end
  fragments
     O  O_HF.results/adf.rkf
     H  H_HF.results/adf.rkf
  end
  hartreefock
  irrepoccupations
     A1 3 // 3
     A2 0 // 0
     B1 1 // 1
     B2 1 // 0
  end
  metagga
  noprint BAS FIT FUNCTIONS SFO
  numericalquality VeryGood
  spinpolarization 1
  symmetry C(2V)
  unrestricted
  xc
    gga PBE
  end
EndEngine
eor

$AMSBIN/dirac -n1 < $AMSRESOURCES/Dirac/H
mv TAPE12 t12.rel


AMS_JOBNAME=H_OLYP $AMSBIN/ams <<eor
System
  atoms
     H     0.0    0.0    0.0
  End
End
Task SinglePoint
Engine ADF
  create H file=$AMSRESOURCES/ADF/ET/ET-QZ3P/H
  hartreefock
  xc
    gga OLYP
  end
  corepotentials t12.rel
     H 1
  end
EndEngine
eor

$AMSBIN/dirac -n1 < $AMSRESOURCES/Dirac/O
mv TAPE12 t12.rel

AMS_JOBNAME=O_OLYP $AMSBIN/ams <<eor
System
  atoms
     O     0.0    0.0    0.0
  End
End
Task SinglePoint
Engine ADF
  create O file=$AMSRESOURCES/ADF/ET/ET-QZ3P/O
  hartreefock
  xc
    gga OLYP
  end
  corepotentials t12.rel
     O 1
  end
EndEngine
eor


AMS_JOBNAME=H_OLYP_unr $AMSBIN/ams <<eor
System
  atoms
     H     0.0    0.0    0.0
  end
end

Task SinglePoint

Engine ADF
  title H unrestricted correction
  fragments
     H H_OLYP.results/adf.rkf
  end
  hartreefock
  metagga
  numericalquality VeryGood
  spinpolarization 1
  unrestricted
  xc
    gga OLYP
  end
EndEngine
eor

AMS_JOBNAME=O_OLYP_unr $AMSBIN/ams <<eor
System
  atoms
     O     0.0    0.0    0.0
  end
end

Task SinglePoint

Engine ADF
  title O unrestricted correction
  fragments
     O O_OLYP.results/adf.rkf
  end
  hartreefock
  irrepoccupations
     sigma  3 // 3
     pi     2 // 0
  end
  metagga
  numericalquality VeryGood
  spinpolarization 2
  symmetry C(lin)
  unrestricted
  xc
    gga OLYP
  end
EndEngine
eor


AMS_JOBNAME=OH_OLYP $AMSBIN/ams <<eor
System
  atoms
     O     0.000000    0.000000    0.108786
     H     0.000000    0.000000   -0.870284
  end
end

Task SinglePoint

Engine ADF
  title OH radical, C*v symm. MP2(full)/6-31G* Geom. MP2=-75.5232063
  dependency
    bas 1.0e-4
  end
  energyfrag
     O  O_OLYP_unr.results/adf.rkf
     H  H_OLYP_unr.results/adf.rkf
  end
  fragments
     O  O_OLYP.results/adf.rkf
     H  H_OLYP.results/adf.rkf
  end
  hartreefock
  irrepoccupations
     A1 3 // 3
     A2 0 // 0
     B1 1 // 1
     B2 1 // 0
  end
  metagga
  noprint BAS FIT FUNCTIONS SFO
  numericalquality VeryGood
  spinpolarization 1
  symmetry C(2V)
  unrestricted
  xc
    gga OLYP
  end
EndEngine
eor