CCL: Implementing caculation of SAB overlap of two Kohn-Sham
determinants
- From: "Limor shenar Jackson"
<limorsj^gmail.com>
- Subject: CCL: Implementing caculation of SAB overlap of two
Kohn-Sham determinants
- Date: Fri, 12 Sep 2014 06:28:06 -0400
Sent to CCL by: "Limor shenar Jackson" [limorsj ~ gmail.com]
Hello,
I would like to implement SAB=<psiA|psiB>which is the overlap of two
Kohn-Sham determinants of
two diabatic states. Can anybody help me with this calculation? For case of SAA
and SBB it is required
to get the value 1.
Thank you!