192 lines
7.5 KiB
Bash
Executable File
192 lines
7.5 KiB
Bash
Executable File
#!/bin/bash
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mkdir $1
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cd $1
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mkdir 6-31+G_d AVDZ AVQZ AVTZ
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cd 6-31+G_d
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echo -e '$comment' > CBD_sf_td_$1_6_31G_d.inp
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echo -e "SF-$1" >> CBD_sf_td_$1_6_31G_d.inp
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echo -e '$end\n' >> CBD_sf_td_$1_6_31G_d.inp
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echo '$molecule' >> CBD_sf_td_$1_6_31G_d.inp
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echo '0 3' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_6_31G_d.inp
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echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_6_31G_d.inp
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echo -e '$end' >> CBD_sf_td_$1_6_31G_d.inp
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echo '$rem' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'JOBTYPE = sp' >> CBD_sf_td_$1_6_31G_d.inp
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echo "METHOD = $1" >> CBD_sf_td_$1_6_31G_d.inp
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echo 'BASIS = 6-31+G*' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'PURECART = 1111' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'THRESH = 12' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_6_31G_d.inp
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echo 'RPA = FALSE' >> CBD_sf_td_$1_6_31G_d.inp
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echo '$end' >> CBD_sf_td_$1_6_31G_d.inp
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echo -e '#!/bin/bash' > q_chem
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echo -e "#SBATCH --job-name=SF-$1" >> q_chem
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echo -e '#SBATCH --nodes=1' >> q_chem
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echo -e '#SBATCH -n 4' >> q_chem
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echo -e '#SBATCH -p q-chem' >> q_chem
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echo -e '#SBATCH --mem=20000' >> q_chem
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echo -e "qchem CBD_sf_td_$1_6_31G_d.inp CBD_sf_td_$1_6_31G_d.log" >> q_chem
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sbatch q_chem
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cd ..
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cd AVDZ
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echo -e '$comment' > CBD_sf_td_$1_avdz.inp
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echo -e "SF-$1" >> CBD_sf_td_$1_avdz.inp
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echo -e '$end\n' >> CBD_sf_td_$1_avdz.inp
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echo '$molecule' >> CBD_sf_td_$1_avdz.inp
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echo '0 3' >> CBD_sf_td_$1_avdz.inp
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echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_avdz.inp
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echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_avdz.inp
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echo -e '$end' >> CBD_sf_td_$1_avdz.inp
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echo '$rem' >> CBD_sf_td_$1_avdz.inp
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echo 'JOBTYPE = sp' >> CBD_sf_td_$1_avdz.inp
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echo "METHOD = $1" >> CBD_sf_td_$1_avdz.inp
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echo 'BASIS = aug-cc-pVDZ' >> CBD_sf_td_$1_avdz.inp
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echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_avdz.inp
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echo 'THRESH = 12' >> CBD_sf_td_$1_avdz.inp
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echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_avdz.inp
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echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_avdz.inp
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echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_avdz.inp
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echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_avdz.inp
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echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_avdz.inp
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echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_avdz.inp
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echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_avdz.inp
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echo 'RPA = FALSE' >> CBD_sf_td_$1_avdz.inp
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echo '$end' >> CBD_sf_td_$1_avdz.inp
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echo -e '#!/bin/bash' > q_chem
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echo -e "#SBATCH --job-name=SF-$1" >> q_chem
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echo -e '#SBATCH --nodes=1' >> q_chem
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echo -e '#SBATCH -n 4' >> q_chem
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echo -e '#SBATCH -p q-chem' >> q_chem
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echo -e '#SBATCH --mem=20000' >> q_chem
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echo -e "qchem CBD_sf_td_$1_avdz.inp CBD_sf_td_$1_avdz.log" >> q_chem
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sbatch q_chem
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cd ..
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cd AVTZ
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echo -e '$comment' > CBD_sf_td_$1_avtz.inp
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echo -e "SF-$1" >> CBD_sf_td_$1_avtz.inp
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echo -e '$end\n' >> CBD_sf_td_$1_avtz.inp
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echo '$molecule' >> CBD_sf_td_$1_avtz.inp
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echo '0 3' >> CBD_sf_td_$1_avtz.inp
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echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_avtz.inp
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echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_avtz.inp
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echo -e '$end' >> CBD_sf_td_$1_avtz.inp
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echo '$rem' >> CBD_sf_td_$1_avtz.inp
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echo 'JOBTYPE = sp' >> CBD_sf_td_$1_avtz.inp
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echo "METHOD = $1" >> CBD_sf_td_$1_avtz.inp
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echo 'BASIS = aug-cc-pVTZ' >> CBD_sf_td_$1_avtz.inp
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echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_avtz.inp
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echo 'THRESH = 12' >> CBD_sf_td_$1_avtz.inp
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echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_avtz.inp
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echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_avtz.inp
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echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_avtz.inp
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echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_avtz.inp
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echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_avtz.inp
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echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_avtz.inp
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echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_avtz.inp
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echo 'RPA = FALSE' >> CBD_sf_td_$1_avtz.inp
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echo '$end' >> CBD_sf_td_$1_avtz.inp
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echo -e '#!/bin/bash' > q_chem
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echo -e "#SBATCH --job-name=SF-$1" >> q_chem
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echo -e '#SBATCH --nodes=1' >> q_chem
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echo -e '#SBATCH -n 4' >> q_chem
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echo -e '#SBATCH -p q-chem' >> q_chem
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echo -e '#SBATCH --mem=20000' >> q_chem
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echo -e "qchem CBD_sf_td_$1_avtz.inp CBD_sf_td_$1_avtz.log" >> q_chem
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sbatch q_chem
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cd ..
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cd AVQZ
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echo -e '$comment' > CBD_sf_td_$1_avqz.inp
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echo -e "SF-$1" >> CBD_sf_td_$1_avqz.inp
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echo -e '$end\n' >> CBD_sf_td_$1_avqz.inp
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echo '$molecule' >> CBD_sf_td_$1_avqz.inp
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echo '0 3' >> CBD_sf_td_$1_avqz.inp
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echo 'C 0.000000 1.017702 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo "C 1.017702 -0.000000 0.000000" >> CBD_sf_td_$1_avqz.inp
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echo 'C -1.017702 0.000000 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo 'C -0.000000 -1.017702 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo 'H 0.000000 2.092429 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo 'H 2.092429 -0.000000 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo 'H -0.000000 -2.092429 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo 'H -2.092429 0.000000 0.000000' >> CBD_sf_td_$1_avqz.inp
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echo -e '$end' >> CBD_sf_td_$1_avqz.inp
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echo '$rem' >> CBD_sf_td_$1_avqz.inp
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echo 'JOBTYPE = sp' >> CBD_sf_td_$1_avqz.inp
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echo "METHOD = $1" >> CBD_sf_td_$1_avqz.inp
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echo 'BASIS = aug-cc-pVQZ' >> CBD_sf_td_$1_avqz.inp
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echo 'SCF_CONVERGENCE = 9' >> CBD_sf_td_$1_avqz.inp
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echo 'THRESH = 12' >> CBD_sf_td_$1_avqz.inp
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echo 'MAX_SCF_CYCLES = 100' >> CBD_sf_td_$1_avqz.inp
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echo 'MAX_CIS_CYCLES = 100' >> CBD_sf_td_$1_avqz.inp
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echo 'SPIN_FLIP = TRUE' >> CBD_sf_td_$1_avqz.inp
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echo 'UNRESTRICTED = TRUE' >> CBD_sf_td_$1_avqz.inp
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echo 'CIS_N_ROOTS = 8' >> CBD_sf_td_$1_avqz.inp
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echo 'CIS_SINGLETS = TRUE' >> CBD_sf_td_$1_avqz.inp
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echo 'CIS_TRIPLETS = TRUE' >> CBD_sf_td_$1_avqz.inp
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echo 'RPA = FALSE' >> CBD_sf_td_$1_avqz.inp
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echo '$end' >> CBD_sf_td_$1_avqz.inp
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echo -e '#!/bin/bash' > q_chem
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echo -e "#SBATCH --job-name=SF-$1" >> q_chem
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echo -e '#SBATCH --nodes=1' >> q_chem
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echo -e '#SBATCH -n 4' >> q_chem
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echo -e '#SBATCH -p q-chem' >> q_chem
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echo -e '#SBATCH --mem=20000' >> q_chem
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echo -e "qchem CBD_sf_td_$1_avqz.inp CBD_sf_td_$1_avqz.log" >> q_chem
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sbatch q_chem
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cd ..
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