Example: FDE and COSMO: H2O-NH3

Download LoCOSMO_H2O-NH3.run

#!/bin/sh


# This is example for a calculation of FDE and (localized) COSMO in ADF in case
# of closed shell fragments.

# It performs single point runs for H2 O and NH3 in COSMO (water) and uses these
# fragments in a freeze-and-thaw calculations. Recommended is to limit the
# number of freeze-and-thaw cycles in such calculations where FDE and COSMO are
# combined, because the FT convergence criterion may not be met in a finite
# number of cycles, although the density is practically converged.

# In the freeze-and-thaw cycles LoCosmo is included in the SOLVATION key, thus
# the local COSMO will be used in the calculation. A cutoff radius (Angstrom)
# must be specified after the LoCOSMO subargument, in this case it is 3.0
# Angstrom. All surface charges within this radius from any atom of the active
# fragment are included in the active charge space.


AMS_JOBNAME=Iso1 $AMSBIN/ams <<eor
System
  atoms
     H        0.0201  0.6299  0.0000
     O       -0.0370  1.6130  0.0000
     H        0.8936  1.9007  0.0000
  end
end

Task SinglePoint

Engine ADF
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    type DZP
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  solvation
  end
  symmetry NOSYM
  title H2O isolated
  xc
    gga BP86
  end
EndEngine
eor
mv Iso1.results/adf.rkf t21.iso.rho1


AMS_JOBNAME=Iso2 $AMSBIN/ams <<eor
System
  atoms
     N       -0.0370  -1.4327  0.0000
     H        0.8110  -2.0086  0.0000
     H       -0.5850  -1.6987  0.8244
     H       -0.5850  -1.6987 -0.8244
  end
end

Task SinglePoint

Engine ADF
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  basis
    type DZP
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  solvation
  end
  symmetry NOSYM
  title NH3 isolated
  xc
    gga BP86
  end
EndEngine
eor
mv Iso2.results/adf.rkf t21.iso.rho2


$AMSBIN/ams <<eor
System
  atoms
     H        0.0201   0.6299   0.0000  adf.f=frag1
     O       -0.0370   1.6130   0.0000  adf.f=frag1
     H        0.8936   1.9007   0.0000  adf.f=frag1
     N       -0.0370  -1.4327   0.0000  adf.f=frag2
     H        0.8110  -2.0086   0.0000  adf.f=frag2
     H       -0.5850  -1.6987   0.8244  adf.f=frag2
     H       -0.5850  -1.6987  -0.8244  adf.f=frag2
  end
end

Task SinglePoint

Engine ADF
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  exactdensity
  fde
    pw91k
    relaxcycles 3
  end
  fragments
     frag1  t21.iso.rho1
     frag2  t21.iso.rho2
  end
  fdefragments
     frag2  type=FDE &
        FDEOPTIONS RELAX
     SubEnd
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  solvation
    charged LoCOSMO 3.0
  end
  symmetry NOSYM
  title FT cycles for H2O-NH3
  xc
    gga BP86
  end
EndEngine
eor