#!/bin/tcsh
#
#  This script runs NWChem on mnemosyne
#
module load mpich
module load nwchem/6.5
#
setenv NWCHEM_PROCS 8
setenv NWCHEM_MEMORY "1200 mb"
setenv NWCHEM_SCRATCH /home/mark/nwchem/scratch
#
set procid=`echo $$`
setenv JOBNAME `ps -p $procid | grep $procid | awk '{print $4}'`
setenv NWCHEM_ROOT `echo $JOBNAME | awk -F_ '{print $1}'`
setenv NWCHEM_SUFFIX `echo $JOBNAME | awk -F_ '{print $2}'`
mkdir $NWCHEM_SCRATCH/$procid
#
# Build the input file
#
# Triplet state
cat << finis > $JOBNAME.nw
title "ICN singlet dissociation"

start  $NWCHEM_ROOT
permanent_dir $cwd
scratch_dir $NWCHEM_SCRATCH/$procid
memory $NWCHEM_MEMORY
#print low
ecce_print $JOBNAME.ecce

charge 0

basis 
  C library "6-31++G**"
  N library "6-31++G**"
  I library "6-311G*"
  I library "6-311G* polarization"
end

geometry autosym units angstrom
  zmatrix
     C
     N  C  dCN
     X  C  one   N  ninety 
     I  C  dIC   X  ninety   N  pi
  variables
    dCN   1.16496
  constants
    one     1.0
    ninety 90.0
    pi    180.0
    dIC   2.51
  end 
end

dft
  xc b3lyp
  odft
  mult 1
  iterations 1000
  direct
  noio
end

driver
  gmax 0.00015
  grms 0.00010
  xmax 0.00060
  xrms 0.00040
end

task dft optimize

dplot
  vectors $NWCHEM_ROOT.movecs
  limitxyz units angstrom
  -3.0  3.0  100
  -4.0  6.0  180
  -2.0  2.0   70
  spin total
  gaussian
  output $NWCHEM_ROOT.cb25
end

task dplot

geometry autosym units angstrom
  zmatrix
     C
     N  C  dCN
     X  C  one   N  ninety 
     I  C  dIC   X  ninety   N  pi
  variables
    dCN   1.16496
  constants
    one     1.0
    ninety 90.0
    pi    180.0
    dIC   5.51
  end 
end

task dft optimize

dplot
  vectors $NWCHEM_ROOT.movecs
  limitxyz units angstrom
  -3.0  3.0  100
  -6.0  8.0  200
  -2.0  2.0   70
  spin total
  gaussian
  output $NWCHEM_ROOT.cb55
end

task dplot

finis
#
#   Run the job
#
mpirun -np $NWCHEM_PROCS nwchem $JOBNAME.nw >& $JOBNAME.nwo
#
#   Clean up scratch directory
rm -rf $NWCHEM_SCRATCH/$procid
