#!/usr/bin/tcsh
#$ -S /usr/bin/tcsh
#$ -j y
#$ -o pppp.out
#$ -N pppp   
#$ -pe pvm 4 
#$ -m e  

# Author: Hongjuan Zhu
# Added to Database: 11/02/05

# Note that this input includes the script to run it on Rhodium
# in parallel on four processors.


source /home/programs/ADF/adf2004/profile.csh

cd $TMPDIR
$ADFBIN/adf << eor

MAXMEMORYUSAGE 55

basis 
  Ni $ADFRESOURCES/TZP/Ni.2p
  Pt $ADFRESOURCES/TZP/Pt.4f
  C $ADFRESOURCES/DZP/C.1s
  O $ADFRESOURCES/DZP/O.1s
  N $ADFRESOURCES/DZP/N.1s
  S $ADFRESOURCES/DZP/S.2p
  P $ADFRESOURCES/DZP/P.2p
  F $ADFRESOURCES/DZP/F.1s
 Cl $ADFRESOURCES/TZP/Cl.2p
  B $ADFRESOURCES/DZP/B.1s
  H $ADFRESOURCES/DZP/H
  Sn $ADFRESOURCES/DZ/Sn.4p
end

# Allows scalar relativistic effects to be included. Here the default is used
# which is the Pauli Hamiltonian used in a quasi-relativistic sense.

relativistic

xc
  gga scf becke perdew
end

INTEGRATION 5.0

# Linear transit calculation

GEOMETRY
Linear Transit 31
  iterations 200
  converge grad=0.001 rad=0.003 angle 0.5
  step rad 0.35 angle 15
END

# Solvation

solvation
# Solvation is included in all SCF iterations, ie the orbitals are optimized
# in the presence of the solvent rather than the solvent being added as a 
# final perturbation after the orbitals have been obtained.
  SCF var all
# Dielectric constant of the solvent. Here it is water.
  solvent epsilon=78.5
# Radii of the individual atoms used to define the cavity required
# by the solute in the solvent. These parameters vary depending on 
# the solvent in question and so these are appropriate for water.
# Note that only atoms on the outside of a molecule will 
# contribute evaluating the cavity size so getting the 
# radius of interior atoms right is not important.
  radii
  XX=0
  C=2.3
  H=1.16
  S=1.7
  O=1.3
  Pt=1.387
  Cl=1.81
  N=1.4
  Rh=1.35
  I=2.2
  F=1.33
  Br=1.96
  subend
 end

# Linear combination constraint. 

CONSTRAINT
# Name of constrained coordinate. Can be any string. The two numbers are the
# range of values over which the constraint is to be varied in the linear 
# transit calculation. 
REACORD 3.0 -3.0
# Two values that make up the linear combination constraint. The constraint means
# that B8-B4=3.0 at all times in the first step of the LT and becomes -3.0 in
# the last step. B8-B4 must be exactly 3.0 in the starting geometry. Note that it
# is possible to have more than one linear combination constraint and that more
# than two variables can contribute to a constraint e.g. B8+B5-B4=8.0 is 
# possible.
B8 1.0
B4 -1.0
SUBEND
END


SYMMETRY  NOSYM

# The system is an anion with charge -3
CHARGE  -3 

ATOMS internal
Pt   0   0   0            0            0            0
Cl   1   0   0           B1            0            0
Cl   1   2   0           B2           A1            0
Cl   1   3   2           B3           A2           D1
Cl   1   2   3           B4           A3           D2
 C   1   2   5           B5           A4           D3
 H   6   1   2           B6           A5           D4
 H   6   1   2           B7           A6           D5
 C   1   5   4           B8           A7           D6
 H   6   7   8           B9           A8           D7
 O   9   6  10          B10           A9           D8
 O   9   6   8          B11          A10           D9
END

GEOVAR
B1=2.27110
B2=2.27110
B3=2.27110
B4=2.27110
B5=5.00000
B6=1.05000
B7=1.05000
B8=5.27110
B9=1.09200
B10=1.09200
B11=1.09200
A1=90.0000
A2=90.0000
A3=90.0000
A4=90.0000
A5=90.0000
A6=90.0000
A7=108.6290
A8=90.0000
A9=120.0000
A10=120.0000
D1=180.0000
D2=180.0000
D3=120.0000
D4=120.0000
D5=10.0000
D6=96.7830
D7=-60.0000
D8=60.0000
D9=-180.0000
END

# This reduces the size of the output file by preventing uneccesary
# stuff from appearing.
 NOPRINT Bas EigSFO Ekin SFO
 EPRINT
 SCF NoEigvec
 END

 SCF
   iterations 99
   converge 0.000001
 END

 END INPUT

eor