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MP5

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This commit is contained in:
Pierre-Francois Loos 2020-11-06 00:00:20 +01:00
parent 273355f82c
commit b2175cae95
15 changed files with 60017 additions and 356 deletions
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output/MP5/benzene_MP5.inp
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%nproc=8 %mem=480gb
%nproc=16
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
benzene benzene

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output/MP5/benzene_MP5.out
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output/MP5/pyrazine_MP5.inp
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%nproc=8 %nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
pyrazine pyrazine

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output/MP5/pyrazine_MP5.out
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output/MP5/pyridazine_MP5.inp
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%nproc=8 %nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
pyridazine pyridazine

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output/MP5/pyridazine_MP5.out
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output/MP5/pyridine_MP5.inp
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%nproc=8 %nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
pyridine pyridine

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output/MP5/pyridine_MP5.out
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output/MP5/pyrimidine_MP5.inp
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%nproc=8 %nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
pyrimidine pyrimidine

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output/MP5/pyrimidine_MP5.out
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output/MP5/run_g09.sh
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#! /bin/bash #! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1 #SBATCH -p xeonv1_mono -c 8 -n 1 -N 1
#SBATCH --mem 120000
module load g09/d01 module load g09/d01

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output/MP5/tetrazine_MP5.inp
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%nproc=8 %nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
tetrazine tetrazine

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output/MP5/tetrazine_MP5.out
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output/MP5/triazine_MP5.inp
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%nproc=8 %nproc=8
%mem=120gb
#p MP5/cc-pvdz pop=full unit=au #p MP5/cc-pvdz pop=full unit=au
triazine triazine

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output/MP5/triazine_MP5.out
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