CBD/D4h/spin-flip/SF-TDDFT/wB97X-V/AVTZ/q_chem

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2021-04-15 09:12:36 +02:00
#!/bin/bash
#SBATCH --job-name=SF-wB97X-V
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_wB97X-V_avtz.inp CBD_sf_td_wB97X-V_avtz.log