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28-tddft_with_solvent.py

# Copyright 2021-2025 The PySCF Developers. All Rights Reserved. # Licensed under the Apache License, Version 2.0 (the "License"); # you may not use this file except ...
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30-custom_solvent_cavity.py

X-C 0.000000 0.000000 -1.5 X-O 0.000000 0.000000 1.6 verbose = 4) sol = solvent.ddCOSMO(mol) cavity_radii = sol.get_atomic_radii() cavity_radii[4] = 3.0 # Bohr, for X-C cavity_radii[5] = 2.5 # Bohr, ...