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#/bin/sh
export Project=Weigend_RIJ_TestSet
export Home=$PWD
#
export Basis='ANO-RCC-MB'
export Seward_Options=' '
export SCF_Options='KSDFT
B3LYP'
#
rm -f result
echo 'Options:' >> result
echo 'Basis='$Basis >> result
echo 'Seward_Options='$Seward_Options >> result
echo 'SCF_Options='$SCF_Options >> result
echo ' ' >> result
#
MOLCAS=`cd ../..; pwd`
export ScratchDir=$MOLCAS/Test/tmp
echo ' '
echo 'ScratchDir='$ScratchDir
cd input
list=`ls`
cd ..
for name in $list
do
name_root=${name%.input}
echo Running $name_root
rm -fr $ScratchDir/$name_root
mkdir $ScratchDir/$name_root
cd $ScratchDir/$name_root
cp $Home/input/$name .
export WorkDir=$PWD
molcas $name > log 2> err
echo Result from running $name >> $Home/result
grep -i 'Total .* energy' log >> $Home/result
mv log $Home/log/$name_root.log
rm -rf $ScratchDir/$name_root/*
cd $Home
rm -r $ScratchDir/$name_root
done
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