Embedding Grid in EMBPOT for Frozen Embedding

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3:16:20 AM PDT - Mon, Mar 17th 2014
Hi,

Is anyone able to shed some light as to how to generate the EMBPOT file for using with frozen embedding?

It doesn't seem that the quadrature and grid weightings can be printed from NWChem, and there seems to be no further documentation about the implementation.

All the best,

Andy

  • Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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9:07:36 AM PDT - Mon, Mar 17th 2014
Hi Andy,

I will send you a separate email about this. This is not a released feature and hence not documented. I added this code as a prototype.

Best,
-Niri


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