CBD/SF-TDDFT/b3lyp/q_chem

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#!/bin/bash
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#SBATCH --job-name=SF-B3LYP
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#SBATCH --nodes=1
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#SBATCH -n 8
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#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp AVQZ/CBD_sf_td_b3lyp_avqz.log