I am interested in measuring the geometric relaxation of the excited state with respect to ground state, so I want to calculate the total relaxation energy with respect to a vertical excitation.
Thank you.
With your request, Huang-Rhys analysis can be done with gaussian 09 software. First you have to calculate equilibrium geometry and frequency calculations of the both ground and excited states. Huang-Rhys factor can be calculated using equations of displaced harmonic oscillator approximation. Supported documents attached here. There are lot of examples available in net. Excitation or relaxation energy also can be calculate.
http://www.rsc.org/suppdata/jm/c2/c2jm14387a/c2jm14387a.pdf
http://www.google.lk/url?sa=t&rct=j&q=&esrc=s&source=web&cd=1&cad=rja&uact=8&ved=0CCEQFjAA&url=http%3A%2F%2Fwww.ac.nctu.edu.tw%2Fdownload.php%3Ffilename%3D642_294768f3.pdf%26dir%3Dwriting_journal%2F69%26title%3DPDF&ei=8g1rVL6ZH8e3uAT6mYCQDA&usg=AFQjCNEu3887MLbJp995a8k_JerDZ3DkoQ&bvm=bv.79908130,d.c2E
Thank you Jayarathna, for the reply, I will look into the papers and get back to you in case if have any problem, please reply me back at your convenience.
Thank you once again.
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