From NWChem
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| 8:47:00 AM PDT - Fri, Sep 3rd 2010 |
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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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| 6:21:54 AM PDT - Sun, Jun 30th 2013 |
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frozen-density embedding
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Dear All,
Is the frozen-density embedding method available in NWCHEM?
regards
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Just Got Here
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| 6:34:27 AM PDT - Mon, Jul 8th 2013 |
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FDE
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Dear All,
Is the frozen-density embedding method available in NWCHEM?
regards
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
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| 1:34:54 PM PDT - Mon, Jul 8th 2013 |
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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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