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Results tagged with psi4
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user 8083
For questions about using the Psi4 Quantum Chemistry Package.
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OOM Error Calculating ESP Charges with Psi4
It outputs a min.gro file, which i wrote a script to convert to min.dat so I can use Psi4. … # Set Psi4 memory and number of threads
psi4.set_memory('8 GB')
psi4.set_num_threads(8)
# Read the min.dat file for molecular geometry
with open("min.dat", 'r') as f:
lines = f.readlines()
molecule_data …
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