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Welcome to the General Topics Forum. Here, users can discuss general topics related to the NWChem open-source software.

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frozen-density embedding
Dear All,

Is  the frozen-density embedding method available in NWCHEM?

regards

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FDE
Dear All,

Is the frozen-density embedding method available in NWCHEM?



regards

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi, This is not available at the moment. We have this on our priority list.
However, you can use a converged embedding potential, if you have one defined on a grid, with NWChem. Please see the example h2o_frozemb in QA/tests. The embedding potential is provided via the EMBPOT file.

Best regards,
-Niri

niri.govind@pnl.gov


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