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#/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
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