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This commit is contained in:
Pierre-Francois Loos 2019-04-02 09:22:30 +02:00
parent 13831505c6
commit 78025c4826
18 changed files with 147001 additions and 0 deletions
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84085
G09/Large_core/Molecules/v5z/C2H4.out Normal file
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G09/Small_core/Molecules/v5z/BeH.inp Normal file
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%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

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G09/Small_core/Molecules/v5z/BeH.out Normal file
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G09/Small_core/Molecules/v5z/BeH.xyz Normal file
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0,2
Be
H,1,RBEH
RBEH=1.34380733

11
G09/Small_core/Molecules/v5z/Li2.inp Normal file
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%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Li
Li,1,R
R=2.72127987

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G09/Small_core/Molecules/v5z/Li2.out Normal file
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G09/Small_core/Molecules/v5z/Li2.xyz Normal file
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0,1
Li
Li,1,R
R=2.72127987

11
G09/Small_core/Molecules/v5z/LiH.inp Normal file
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%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Li
H,1,R
R=1.61452972

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G09/Small_core/Molecules/v5z/LiH.out Normal file
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G09/Small_core/Molecules/v5z/LiH.xyz Normal file
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0,1
Li
H,1,R
R=1.61452972

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G09/Small_core/Molecules/v5z/Na2.inp Normal file
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%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Na
Na,1,R
R=3.0149584

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G09/Small_core/Molecules/v5z/Na2.out Normal file
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G09/Small_core/Molecules/v5z/Na2.xyz Normal file
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0,1
Na
Na,1,R
R=3.0149584

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G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template Normal file
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%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2

8
G09/Small_core/Molecules/v5z/create_ezfio.sh Executable file
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#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

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G09/Small_core/Molecules/v5z/create_input.sh Executable file
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#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.xyz ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.xyz > ${MOL}.inp
done
fi

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G09/Small_core/Molecules/v5z/run_g09.sh Executable file
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#! /bin/bash
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

0
G09/Small_core/Molecules/v5z/slurm-42503.out Normal file
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