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pyscf
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gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
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solvent for unrestricted KS
#119
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wxj6000
closed
5 months ago
wxj6000
commented
5 months ago
unrestricted HF and unrestricted DFT with solvent models,
support SCF, gradient, and Hessian