CCL Home Page
Up Directory CCL preplot
#!/bin/sh
#
# script to run the PREPLOT/88 program to convert a MOPAC "graph" file
# into input files for PSI1/88, PSICON/88 and PSI2/88.
#
if [ "$1" = "" ] ; then
 echo 'Usage: "preplot filename " '
 exit 1
fi
#
# This script assumes the MOPAC graph files are named with the
# file extension ".gpt", if they are named differently; the following
# lines will need to be modified
#
if [ -f $1.gpt ] ; then
  ln $1.gpt fort.13
  echo -n 'what is the number of the MO to be plotted? '
  read ans
  echo $ans > tmp
  PREPLOT < tmp > /dev/null
  rm -f tmp fort.13
  mv -f fort.8  $1.psi1
  mv -f fort.9  $1.psicon
  mv -f fort.10 $1.psi2
  exit 1
fi
Modified: Fri May 24 16:00:00 1991 GMT
Page accessed 4185 times since Sat Apr 17 22:02:13 1999 GMT