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O2 and N2

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This commit is contained in:
Pierre-Francois Loos 2019-04-01 09:37:36 +02:00
parent d77728c36e
commit 092bb491c4
19 changed files with 59599 additions and 0 deletions
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9
G09/N2/N2_v5z.inp Normal file
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#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,1
N
N,1,NN
NN=1.0987918

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G09/N2/N2_vdz.inp Normal file
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,1
N
N,1,NN
NN=1.0987918

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G09/N2/N2_vqz.inp Normal file
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,1
N
N,1,NN
NN=1.0987918

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G09/N2/N2_vtz.inp Normal file
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,1
N
N,1,NN
NN=1.0987918

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G09/N2/run_g09.sh Executable file
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#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

0
G09/N2/slurm-42185.out Normal file
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G09/O2/O2_v5z.inp Normal file
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#p ROCCSD(T) cc-pV5Z pop=full gfprint
G2
0,3
O
O,1,r
r=1.20639068

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G09/O2/O2_vdz.inp Normal file
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#p ROCCSD(T) cc-pVDZ pop=full gfprint
G2
0,3
O
O,1,r
r=1.20639068

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G09/O2/O2_vqz.inp Normal file
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
G2
0,3
O
O,1,r
r=1.20639068

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G09/O2/O2_vtz.inp Normal file
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
G2
0,3
O
O,1,r
r=1.20639068

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G09/O2/run_g09.sh Executable file
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#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done