O2 and N2
This commit is contained in:
parent
d77728c36e
commit
092bb491c4
9
G09/N2/N2_v5z.inp
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G09/N2/N2_v5z.inp
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#p ROCCSD(T) cc-pV5Z pop=full gfprint
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G2
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0,1
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N
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N,1,NN
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NN=1.0987918
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18379
G09/N2/N2_v5z.out
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18379
G09/N2/N2_v5z.out
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9
G09/N2/N2_vdz.inp
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G09/N2/N2_vdz.inp
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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G2
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0,1
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N
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N,1,NN
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NN=1.0987918
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1224
G09/N2/N2_vdz.out
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1224
G09/N2/N2_vdz.out
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9
G09/N2/N2_vqz.inp
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G09/N2/N2_vqz.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,1
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N
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N,1,NN
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NN=1.0987918
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7347
G09/N2/N2_vqz.out
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7347
G09/N2/N2_vqz.out
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9
G09/N2/N2_vtz.inp
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G09/N2/N2_vtz.inp
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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G2
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0,1
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N
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N,1,NN
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NN=1.0987918
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2810
G09/N2/N2_vtz.out
Normal file
2810
G09/N2/N2_vtz.out
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10
G09/N2/run_g09.sh
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G09/N2/run_g09.sh
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#! /bin/bash
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#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
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module load g09/d01
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for INP in $( ls *.inp ); do
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MOL=${INP%.*}
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g09 ${MOL}.inp ${MOL}.out
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done
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0
G09/N2/slurm-42185.out
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0
G09/N2/slurm-42185.out
Normal file
9
G09/O2/O2_v5z.inp
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G09/O2/O2_v5z.inp
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#p ROCCSD(T) cc-pV5Z pop=full gfprint
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G2
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0,3
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O
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O,1,r
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r=1.20639068
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18382
G09/O2/O2_v5z.out
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18382
G09/O2/O2_v5z.out
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File diff suppressed because it is too large
Load Diff
9
G09/O2/O2_vdz.inp
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G09/O2/O2_vdz.inp
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
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G2
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0,3
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O
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O,1,r
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r=1.20639068
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1230
G09/O2/O2_vdz.out
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1230
G09/O2/O2_vdz.out
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File diff suppressed because it is too large
Load Diff
9
G09/O2/O2_vqz.inp
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G09/O2/O2_vqz.inp
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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G2
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0,3
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O
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O,1,r
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r=1.20639068
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7333
G09/O2/O2_vqz.out
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7333
G09/O2/O2_vqz.out
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File diff suppressed because it is too large
Load Diff
9
G09/O2/O2_vtz.inp
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G09/O2/O2_vtz.inp
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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G2
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0,3
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O
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O,1,r
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r=1.20639068
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2802
G09/O2/O2_vtz.out
Normal file
2802
G09/O2/O2_vtz.out
Normal file
File diff suppressed because it is too large
Load Diff
10
G09/O2/run_g09.sh
Executable file
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G09/O2/run_g09.sh
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#! /bin/bash
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#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
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module load g09/d01
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for INP in $( ls *.inp ); do
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MOL=${INP%.*}
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g09 ${MOL}.inp ${MOL}.out
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done
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