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quack/scan_LiH.sh

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#! /bin/bash
MOL="LiH"
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BASIS="cc-pvqz"
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R_START=2.5
R_END=3.5
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DR=0.001
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for R in $(seq $R_START $DR $R_END)
do
echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
echo " 2 2 2 0 0" >> examples/molecule.$MOL
echo "# Znuc x y z" >> examples/molecule.$MOL
echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " H 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
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done