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9:47:00 AM PDT - Fri, Sep 3rd 2010
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

Just Got Here

7:34:27 AM PDT - Mon, Jul 8th 2013
FDE
Dear All, Is the frozen-density embedding method available in NWCHEM? regards

Forum Regular

2:34:54 PM PDT - Mon, Jul 8th 2013
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