CBD/D4h/spin-flip/SF-TDDFT/BHHLYP/AVTZ/q_chem

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2021-03-22 16:57:11 +01:00
#!/bin/bash
#SBATCH --job-name=SF-BHHLYP
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_BHHLYP_avtz.inp CBD_sf_td_BHHLYP_avtz.log