28 lines
722 B
Bash
Executable File
28 lines
722 B
Bash
Executable File
source list_molecules
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source list_atoms
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basis=$1
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rm data_HF_${basis}_g09
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rm data_CC_${basis}_g09
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for j in $list_mol
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do
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system=$j
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file=Molecules/${basis}/${j}.out
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EHF=`grep "E(ROHF) =" $file | cut -d "=" -f 2 | cut -d "A" -f 1`
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ECCSDT=`grep "CCSD(T)=" $file | head -1 | cut -d "=" -f 2 | cut -d "A" -f 1`
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echo $system $EHF >> data_HF_${basis}_g09
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echo $system $ECCSDT >> data_CC_${basis}_g09
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done
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for j in $list_atom
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do
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system=$j
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file=Atoms/${basis}/${j}.out
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EHF=`grep "E(ROHF) =" $file | cut -d "=" -f 2 | cut -d "A" -f 1`
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ECCSDT=`grep "CCSD(T)=" $file | head -1 | cut -d "=" -f 2 | cut -d "A" -f 1`
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echo $system $EHF >> data_HF_${basis}_g09
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echo $system $ECCSDT >> data_CC_${basis}_g09
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done
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