2021-01-27 16:58:52 +01:00
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#!/bin/bash
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#SBATCH --job-name=cbutadiene
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#SBATCH --nodes=1
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2021-03-01 16:10:06 +01:00
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#SBATCH -n 16
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2021-01-27 16:58:52 +01:00
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#SBATCH -p q-chem
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#g09 cbutadiene_opt.com
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qchem AVQZ/CBD_sf_td_pbe0_avqz.inp AVQZ/CBD_sf_td_pbe0_avqz.log
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