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https://github.com/pfloos/quack
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10 lines
226 B
Bash
Executable File
10 lines
226 B
Bash
Executable File
#! /bin/bash
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cp ./methods.test ../input/methods
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cp ./options.test ../input/options
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basis=$2
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molecule=$1
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis
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