ericscerri.com/ a website for = history & philosophy of chemistry with many educational = resources.

Eric Scerri, A Very Short Introduction to the Periodic = Table, Oxford University Press, 2011, http://www.oup.com/us/catalog/general/subject/Ch= emistry/?view=3Dusa&ci=3D9780199582495

Eric Scerri, The Periodic Table, Its Story = and Its Significance, Oxford University Press, = 2007. http://www.oup.com/us/catalog/general/subject/Ch= emistry/?view=3Dusa&ci=3D9780195305739

= --Apple-Mail-27--174046187-- From owner-chemistry@ccl.net Sat Nov 19 19:45:01 2011 From: "Eli Lam elizabeth.shlam(~)gmail.com" To: CCL Subject: CCL: Tddft and tdhf accuracy Message-Id: <-45902-111119194051-8594-aK4FZLVdz8QrFu5qltcq7A.:.server.ccl.net> X-Original-From: "Eli Lam" 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