CCL:G: TDDFT

Have you tried ORCA?  It is quite complete when it comes to calculations involving virtually any kind of spectroscopy.

 

http://www.thch.uni-bonn.de/tc/orca/

 

Jim Kress

 

From: owner-chemistry+ccl_nospam==kressworks.com ~~ ccl.net [mailto:owner-chemistry+ccl_nospam==kressworks.com ~~ ccl.net] On Behalf Of Liu Jing jliu]^[cuhk.edu.hk
Sent: Monday, June 14, 2010 9:38 PM
To: Kress, Jim
Subject: CCL:G: TDDFT

 

Dear Jamin,

    Thank you for your quick reply.

    Would you like to say sth about the oscillator strengths. In my

calculation this value is equal to zero for the first excited state, does

it mean this transition is forbidden?

 

Regards

Liu, Jing

2010/6/15 Jamin Krinsky jamink()berkeley.edu <owner-chemistry%ccl.net>

Dear Jing,

If you are using Gaussian, you cannot request excited-state multiplicities different from the ground state for open-shell molecules (the "singlets" and "triplets" options are ignored). You can of course calculate the ground-state configuration for each multiplicity and compare energies of those... Some other programs (Q-Chem included I think) will let you do spin-flip TDDFT, but you'd want to read up on the subject before attempting it (I don't know much about it).

Regards,
Jamin

On Mon, Jun 14, 2010 at 1:25 AM, Liu Jing jliu/./cuhk.edu.hk <owner-chemistry]~[ccl.net> wrote:

Dear all,

  

  Can you tell me how to set the spin multiplicity of the excited states when a open-

shell system is concerned?

 

 Thank you and good luck.

 

Yours Jing




--
Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720
jamink]~[berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu