From owner-chemistry-!at!-ccl.net Mon Sep 28 10:08:01 2015
From: "Xing Yin xiy726*|*gmail.com" <owner-chemistry-,-server.ccl.net>
To: CCL
Subject: CCL: constrained DFT and diabatic states
Message-Id: <-51783-150928100050-3570-RX/dQVlgs66aSETDwoF65g-,-server.ccl.net>
X-Original-From: Xing Yin <xiy726(~)gmail.com>
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Date: Mon, 28 Sep 2015 10:00:43 -0400
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Sent to CCL by: Xing Yin [xiy726=-=gmail.com]
Dear all,

I'm learning constrained DFT to study electron transfer transitions now. I know that the results calculated by cDFT are usually called diabatic states. However, the diabatic states are usually defined 
as the states without vibronic couplings in non-adiabatic dynamics. Is there any rigorous proof that the diabatic states constructed by cDFT methods do no have (or only have minimal) vibornic 
couplings between them?

-- 
Best wishes,
Xing