CCL: G09: TDDFT frequency job
- From: "luca bertini"
<luca.bertini.:.unimib.it>
- Subject: CCL: G09: TDDFT frequency job
- Date: Thu, 08 Mar 2012 18:25:39 +0100
Sent to CCL by: "luca bertini" [luca.bertini^unimib.it]
No, becuase you are computing sencond derivatives on the
ground state PES that has a different tolopogy with
respect to that of the excited state. Sorry but this
computation has no meaning!
On Thu, 8 Mar 2012 11:12:37 -0500
"Saman Mandegar mandegar_saman]![yahoo.com"
<owner-chemistry a ccl.net> wrote:
Sent to CCL by: "Saman Mandegar"
[mandegar_saman/a\yahoo.com]
Dear All,
I have optimized the geometry of a system for the first
excited state using TDDFT. To assure that the found
stationary point is a minimum in the excited state I have
to perform frequency analysis which is prohibitively
expensive for my system. I am wondered to ask a naive
question. Performing the frequency calculation using the
same functional but using DFT method could be a
reasonable approximation for TDDFT frequencies?
Thank you for your kind answer.
best wishes,
Saman
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