#/bin/sh

MOLCAS=`cd ../..; pwd`
export Home=$PWD
rm -f result

list="acetamide acetone adenine benzene benzoquinone butadiene cyclopentadiene cyclopropene cytosine ethene formaldehyde formamide furan hexatriene imidazole naphthalene norbornadiene octatetraene propanamide pyrazine pyridazine pyridine pyrimidine pyrrole tetrazine thymine triazine uracil"

for name in $list
do
   cd $Home
   echo Running $name ...
   export HomeDir=$Home/$name
   export Project=$name
   cd $HomeDir
#
   rm -f LOG
   for input in `ls -S *input`
   do
      molcas $input >> LOG 2>> ERR
   done
#
   echo "Result for: $name"                 >> $Home/result
   echo "CASSCF or SA-CASSCF energies:"     >> $Home/result
   grep -i '::\s*RASSCF'                LOG >> $Home/result
   echo "CASPT2 energies:"                  >> $Home/result
   grep -i '::\s*CASPT2'                LOG >> $Home/result
   echo "Reference weights:"                >> $Home/result
   grep -i 'Reference weight:'          LOG >> $Home/result
   echo "MS-CASPT2 energies:"               >> $Home/result
   grep -i '::\s*MS-CASPT2'             LOG >> $Home/result
done
