2019-09-22 22:22:52 +02:00
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#! /bin/bash
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MOL="H2"
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2020-03-21 16:31:39 +01:00
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BASIS="cc-pvdz"
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2020-03-13 09:18:18 +01:00
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R_START=1.0
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2021-11-06 14:36:54 +01:00
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R_END=2.0
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2020-03-13 09:18:18 +01:00
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DR=0.1
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2019-09-22 22:22:52 +02:00
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2019-09-23 13:31:01 +02:00
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for R in $(seq $R_START $DR $R_END)
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2019-09-22 22:22:52 +02:00
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do
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2021-11-06 14:36:54 +01:00
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echo "2" > mol/${MOL}.xyz
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echo " " >> mol/${MOL}.xyz
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echo "H 0. 0. 0." >> mol/${MOL}.xyz
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echo "H 0. 0. $(printf %f $R)" >> mol/${MOL}.xyz
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./GoDuck -x $MOL -b $BASIS -m 1 > ${MOL}_${BASIS}_$R.out
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### echo $R `./extract.sh ${MOL}_${BASIS}_$(printf %f $R).out | tail -4 | head -1`
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2019-09-22 22:22:52 +02:00
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done
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