#!/usr/bin/env bash
if [ ${#NWCHEM_EXECUTABLE} -eq 0 ] ; then
  export NWCHEM_EXECUTABLE=`find ../../../bin -name nwchem`
fi
${NWCHEM_EXECUTABLE} h2o_1.nw 2>&1 > h2o_1.out
../mov2asc 19 h2o_1.movec h2o.ascii
../asc2mov 19 h2o.ascii h2o_2.movec
${NWCHEM_EXECUTABLE} h2o_2.nw 2>&1 > h2o_2.out

