2019-09-23 18:36:55 +02:00
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#! /bin/bash
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MOL="N2"
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BASIS="VDZ"
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2019-09-26 21:36:46 +02:00
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R_START=3.1
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R_END=3.5
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2019-09-23 18:36:55 +02:00
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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 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " N 0. 0. 0." >> examples/molecule.$MOL
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echo " N 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
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done
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