mirror of
https://github.com/pfloos/quack
synced 2024-06-21 12:42:15 +02:00
16 lines
478 B
Bash
16 lines
478 B
Bash
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#! /bin/bash
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MOL="H2"
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BASIS="VDZ"
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for R in $(seq 0.5 0.1 0.6)
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do
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echo "# nAt nEla nElb nCore nRyd" > examples/molecule.$MOL
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echo " 2 1 1 0 0" >> examples/molecule.$MOL
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echo "# Znuc x y z" >> examples/molecule.$MOL
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echo " H 0. 0. 0." >> examples/molecule.$MOL
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echo " H 0. 0. $R" >> examples/molecule.$MOL
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./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
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done
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