What are the function calls necessary to get basis set and geometry handles?
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7:14:03 AM PDT - Thu, Sep 26th 2013
I am working on a module for NWChem and need to initialize the basis set and a geometry from the rtdb so that I can get a handle for each of them. Ultimately, I am trying to get electric field data for a point in space using hnd_elfmap, so I need to initialize a geometry and basis set.

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2:21:44 PM PDT - Mon, Oct 7th 2013
Hi, For examples look in the directory ddscf or under nwdft and follow how the SCF or DFT modules are initialized.

Best,
-Niri

niri.govind@pnl.gov


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