CCL: Tddft and tdhf accuracy
- From: "Eli Lam" <elizabeth.shlam|-|gmail.com>
- Subject: CCL: Tddft and tdhf accuracy
- Date: Sat, 19 Nov 2011 19:40:47 -0500
Sent to CCL by: "Eli Lam" [elizabeth.shlam-*-gmail.com]
Dear all,
I've learnt that tddft and tdhf both are methods for calculating excited states
and electronic
transitions. I would like to ask which method is more accurate and give a
"better" picture to an
organometallic molecule's excited state, for example?
I have learnt that tddft is not good for high excited states calculations but
generally good for
radicals. But would it be good for neutral molecules too? And in particular, I
found tddft seems
to have underestimated much for very conjugated systems. A friend said it's
because tddft is
based on ground state, and for excited states, hf does a better job. I would
like to ask for more
views on that. And would you please suggest some readings concerning the issue?
Thanks so
much!
Regards,
Eli