CBD/SF-TDDFT/m06-2x/q_chem

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2021-02-01 15:17:49 +01:00
#!/bin/bash
#SBATCH --job-name=SF-M06-2X
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_td_m06_2x_avqz.inp AVQZ/CBD_sf_td_m06_2x_avqz.log