Example: Fragments: PtCl4H2 2-

Download Frags_PtCl4H2.run

#! /bin/sh

# The (scalar) ZORA relativistic option formalism) is used because of the
# presence of the heavy Pt atom. The complex is built from fragments H2 and
# PtCl_4^2- .

# The calculations of the molecule and larger fragments are performed with
# GGA's.


# == fragments H2 and PtCl_4^2- ==

# The two fragments H2 and PtCl_4^2- are first calculated, from which we are
# going to build the final complex.


$ADFBIN/adf <<eor
  Title   H2  R=1.68a.u.
  NoPrint sfo,frag,functions
  Units
    length bohr
  End
  Atoms
    H       0.0             0.0             0.84
    H       0.0             0.0            -0.84
  End
  Basis
    Type DZP
  End
  XC
    GGA  becke perdew
  End
  Relativistic Scalar ZORA
eor
mv TAPE21 H2.t21
rm logfile


$ADFBIN/adf <<eor
  title   PtCl4 (2-)
  noprint sfo,frag,functions
  units
    length   bohr
  end
  ATOMS
    Pt    0           0          0
    Cl    4.361580    0.000000   0
    Cl    0.000000    4.361580   0
    Cl   -4.361580    0.000000   0
    Cl    0.000000   -4.361580   0
  end
  Basis
    Type DZP
    Pt ZORA/DZ/Pt.4d
  End
  xc
    GGA  becke perdew
  end
  relativistic scalar ZORA
  charge  -2
eor

mv TAPE21 PtCl4.t21
rm logfile

# The key charge is used to specify the net total charge. The default for the
# net total charge is the sum-of-fragment-charges. The fragments (Pt and Cl
# atoms) have been computed neutrally, but we want to calculate the PtCl4
# complex as a 2- ion.


# == Main calculation ==

# Finally we compute PtCl4 H2 2- from the fragments PtCl_4^2- and H2/


$ADFBIN/adf <<eor
  title   PtCl4 H2
  units
    length bohr
  end
  EPRINT
    SFO eig ovl
  END
  xc
    GGA  becke perdew
  end
  relativistic scalar ZORA
  ATOMS
    Pt   0             0             0             f=PtCl4
    Cl   0.000000     -4.361580      0.00000000    f=PtCl4
    Cl   0.000000      4.361580      0.00000000    f=PtCl4
    Cl  -4.361580      0.000000      0.00000000    f=PtCl4
    Cl   4.361580      0.000000      0.00000000    f=PtCl4
    H    0.0           0.0           5.58          f=H2
    H    0.0           0.0           7.26          f=H2
  end
  fragments
    PtCl4     PtCl4.t21
    H2        H2.t21
  end
eor

mv TAPE21 PtCl4H2.t21


# Note that, although the key charge is not supplied, the molecule is not
# neutral: the default charge (that is, omitting the keys charge, occupations)
# is the sum-of-fragments: the fragments here are H2 and PtCl4 2- , yielding a
# net charge for the molecule of minus two.

# Note the f=fragment specification in the Atoms block. No fragment-numbering
# suffix (/n) is required because there is only one fragment of each fragment
# type.