CCL:G: G09: TDDFT adiabatic excitation energy

Vera,

   Hello.  I am making the assumption that you are working with the Gaussian code.  If this is the case you will need will need to search your .log or .out files.  Depending on the type of calculation you performed for each state (ex. S0 and S1), you will be looking for the following lines which correspond to the final geometry.  If you performed a straight geometry calculation for each state, these outputs would immediately proceed the "optimization completed" statement.  For example:

For S1

This state for optimization and/or second-order correction.
 Total Energy, E(TD-HF/TD-KS) =  -1225.82750771    
 Copying the excited state density for this state as the 1-particle RhoCI density.

S0

Error on total polarization charges =  0.01689
 SCF Done:  E(UCAM-B3LYP) =  -1225.88017379     A.U. after   13 cycles

Best,

Soren



Soren N. Eustis, Ph.D.
ETH – Zürich
Environmental Chemistry Group
Inst. for Biogeochem. and Pollutant Dynamics
Universitätstrasse 16
CHN F33
8092 Zürich
SWITZERLAND

+41 44 632 93 48 (office)
+41 44 632 14 38 (fax)

soren|,|env.ethz.ch
From: "Vera Cathrine vera.cathrine]-[yahoo.com" <owner-chemistry|,|ccl.net>
Reply-To: Ccl <chemistry|,|ccl.net>
Date: Thu, 12 Apr 2012 13:17:02 -0400
To: Soren Eustis <soreneustis|,|gmail.com>
Subject: CCL: G09: TDDFT adiabatic excitation energy


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



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