support xc='wb97m-d3bj' - Githubissues

pyscf / gpu4pyscf

A plugin to use Nvidia GPU in PySCF package

GNU General Public License v3.0

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support xc='wb97m-d3bj' #173

Closed wxj6000 closed 3 months ago

wxj6000 commented 3 months ago

Fixed the issue in df gradient calculation for wb97m-d3bj.
Added unit test for wb97m-d3bj.
Disable RKS(disp='d3bj'), be consistent with PySCF.