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pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
114 stars 21 forks source link

rys roots up to 9 #125

Closed wxj6000 closed 5 months ago

wxj6000 commented 5 months ago

rys root 9 is required for transition mental with a large basis set such as def2-tzvpp