mirror of
https://github.com/pfloos/quack
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13 lines
331 B
Bash
Executable File
13 lines
331 B
Bash
Executable File
#!/bin/bash
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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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cp ./methods.test ../input/methods
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cp ./options.test ../input/options
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basis="aug-cc-pvtz+3s3p3d_N2"
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molecule="N2X"
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cp ../cap_integrals/$basis ../int/CAP.dat
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cd ..
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python3.11 PyDuck.py -x $molecule -b $basis -c 0 -m 1 --use_local_basis
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