mirror of
https://github.com/pfloos/quack
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6 lines
273 B
Bash
Executable File
6 lines
273 B
Bash
Executable File
#! /bin/bash
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cd int
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../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz || ../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -c 1
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###../utils/QCaml/run_integrals -b ../input/basis.qcaml -x ../input/molecule.xyz -m 0.5
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