Subject: TDDFT

From: "Shobe, Dave" <[email-masked]>
Date: Fri, 4 Apr 2003 15:44:53 -0500

Time-dependent density functional theory (TDDFT) has become popular for
determining electronic excitation energies (approx. = lambda max in
UV-visible spectroscopy) and excited state properties.  I know very little
about this other than the name, but I would like to learn.  So here are my
questions.

1. First, can one do TDDFT calculations using G98W?  There is a TD command
listed in the manual.  I suppose that your route card would be something
like this: 
# TD B3LYP 6-31G**  (?)

2. I normally use the hybrid functional B3LYP for ground state calculations,
as it seems to be one of the better functionals for that purpose.  But would
a different functinoal be recommended for TDDFT calculations?

3. How good are the results compared to the CIS method?

4. What caveats and common beginners' mistakes are there with TDDFT?

I will post a summary if there is interest.

--David Shobe
Süd-Chemie Inc.
phone (502) 634-7409
fax   (502) 634-7724
email  [email-masked]

Don't bother flaming me: I'm behind a firewall.