CCL: G09: TDDFT adiabatic excitation energy

On Fri, Apr 13, 2012 at 6:10 AM, John McKelvey jmmckel],[gmail.com <owner-chemistry|,|ccl.net> wrote:

Sent to CCL by: John McKelvey [jmmckel],[gmail.com]
One might some papers on this by Stefan Grimme by Googling him and
looking at his pub list

.

John McKelvey

On Thu, Apr 12, 2012 at 1:17 PM, Vera Cathrine
vera.cathrine]-[yahoo.com <owner-chemistry a ccl.net> wrote:
>
> Sent to CCL by: "Vera Cathrine" [vera.cathrine+/-yahoo.com]
> Hello Everyone,
>
> I want to calculate the adiabatic energy difference between first excited state and the ground state for my system. I would like to use DFT/BLYP method and TDDFT/BLYP method respectively for optimization of my geometries for these states. However, I am not sure how to calculate the gap between these state from out file. What are the keywords which I have to look for in the out files?
> I would thank you for your help in advance.
> Best regards,

> Vera> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/cgi-bin/ccl/send_ccl_message> http://www.ccl.net/chemistry/sub_unsub.shtml> http://www.ccl.net/spammers.txt>
>

--
John McKelvey
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jmmckel a gmail.com

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