#!/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.


$ADFBIN/adf <<EOR
Title H2O isolated
ATOMS
   H        0.0201  0.6299  0.0000
   O       -0.0370  1.6130  0.0000
   H        0.8936  1.9007  0.0000
END
SYMMETRY NOSYM
XC
  GGA BP86
END
BASIS
  Type DZP
  CreateOutput None
END
NumericalQuality Good
EXACTDENSITY
EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END
NOPRINT BAS FUNCTIONS
SOLVATION
END
EOR
mv TAPE21 t21.iso.rho1


$ADFBIN/adf <<EOR
Title NH3 isolated
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
SYMMETRY NOSYM
XC
  GGA BP86
END
BASIS
  Type DZP
  CreateOutput None
END
NumericalQuality Good
EXACTDENSITY
EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END
NOPRINT BAS FUNCTIONS
SOLVATION
END
EOR
mv TAPE21 t21.iso.rho2


$ADFBIN/adf <<EOR
Title FT cycles for H2O-NH3
ATOMS
   H        0.0201   0.6299   0.0000  f=frag1
   O       -0.0370   1.6130   0.0000  f=frag1
   H        0.8936   1.9007   0.0000  f=frag1
   N       -0.0370  -1.4327   0.0000  f=frag2
   H        0.8110  -2.0086   0.0000  f=frag2
   H       -0.5850  -1.6987   0.8244  f=frag2
   H       -0.5850  -1.6987  -0.8244  f=frag2
END
SYMMETRY NOSYM
FRAGMENTS
  frag1  t21.iso.rho1
  frag2  t21.iso.rho2 type=FDE &
     FDEOPTIONS RELAX
  SubEnd
END
XC
  GGA BP86
END
NumericalQuality Good
EXACTDENSITY
EPRINT
  SFO NOEIG NOOVL NOORBPOP
  SCF NOPOP
END
NOPRINT BAS FUNCTIONS
SOLVATION
  CHARGED LoCOSMO 3.0
END
FDE
  PW91k
  RELAXCYCLES 3
END
EOR