mirror of
https://github.com/pfloos/quack
synced 2025-05-06 15:14:55 +02:00
23 lines
593 B
Bash
Executable File
23 lines
593 B
Bash
Executable File
#!/bin/bash
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#SBATCH --job-name="eta_scan"
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#SBATCH --nodes=1
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#SBATCH --mem-per-cpu=32000
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ulimit -s unlimited
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source ~/.bashrc
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echo "$eta" > "$QUACK_ROOT/input/eta_opt.dat"
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workdir=workdir$eta
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mkdir $workdir
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cp -r input $workdir/input
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cp -r basis $workdir/basis
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cp -r cap_integrals $workdir/cap_integrals
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cap -r mol $workdir/mol
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cap -r cap_data $workdir/cap_data
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basis="aug-cc-pvtz+3s3p3d_CO"
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molecule="COX"
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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echo "eta = "
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cat ./input/eta_opt.dat
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis --working_dir $working_dir
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