mirror of
https://github.com/pfloos/quack
synced 2024-11-04 21:23:55 +01:00
20 lines
595 B
Bash
20 lines
595 B
Bash
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#! /bin/bash
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MOL="CO"
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BASIS="cc-pvqz"
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R_START=1.7
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R_END=2.9
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DR=0.1
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for R in $(seq $R_START $DR $R_END)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 7 7 4 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " C 0. 0. 0." >> examples/molecule.$MOL
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echo " O 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_FC_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_FC_${R}.out | tail -4 | head -1`
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done
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