CBD/SF-TDDFT/b3lyp/q_chem

#!/bin/bash
#SBATCH --job-name=SF-B3LYP
#SBATCH --nodes=1
#SBATCH -n 16
#SBATCH -p q-chem 

#g09 cbutadiene_opt.com

qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp AVQZ/CBD_sf_td_b3lyp_avqz.log
input and output 2021-01-25 17:35:21 +01:00			`#!/bin/bash`
SF-ADC(3) 2021-02-03 22:00:21 +01:00			`#SBATCH --job-name=SF-B3LYP`
input and output 2021-01-25 17:35:21 +01:00			`#SBATCH --nodes=1`
SF-TDDFT CBD 2021-03-01 16:10:06 +01:00			`#SBATCH -n 16`
input and output 2021-01-25 17:35:21 +01:00			`#SBATCH -p q-chem`

			`#g09 cbutadiene_opt.com`

			`qchem AVQZ/CBD_sf_td_b3lyp_avqz.inp AVQZ/CBD_sf_td_b3lyp_avqz.log`