CBD/D4h/spin-flip/SF-CIS/q_chem

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2021-03-15 14:30:41 +01:00
#!/bin/bash
#SBATCH --job-name=SF-CIS
#SBATCH --nodes=1
#SBATCH -n 4
#SBATCH -p q-chem
#g09 cbutadiene_opt.com
qchem AVQZ/CBD_sf_cis_avqz.inp AVQZ/CBD_sf_cis_avqz.log