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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 model for uhf, with_lapl=False
#102
Closed
wxj6000
closed
6 months ago
wxj6000
commented
6 months ago
PCM and SMD for uhf, SCF only
Aligned arguments of eval_rho with PySCF
Tested compatibility with PySCF 2.5