CBD/D4h/spin-flip/SF-TDDFT/LC-wPBE08/6-31+G_d/q_chem

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2021-03-23 15:00:29 +01:00
#!/bin/bash
#SBATCH --job-name=SF-LC-wPBE08
#SBATCH --nodes=1
#SBATCH -n 8
#SBATCH -p q-chem
#SBATCH --mem=20000
qchem CBD_sf_td_LC-wPBE08_6_31G_d.inp CBD_sf_td_LC-wPBE08_6_31G_d.log