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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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dispersion correction for RHF and UHF
#111
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wxj6000
closed
6 months ago
wxj6000
commented
6 months ago
enabled dispersion correction for RHF and UHF
aligned dispersion correction with pyscf 2.5
optimized _vxc_deriv2 slightly