[Wien] Interstitial hybridization

Andres E Becerra-Toledo andbecer at gmail.com
Wed Feb 16 23:06:23 CET 2011


Hello,

I am running a calculation for an oxide in hybrid mode (with on-site exact
exchange) and I am trying to figure out whether there is hybridization
between the anion p and the cation d in the interstitial region. Is there a
straightforward way to do this?

Thanks for your time,

Andres Becerra
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