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Re^3: Help needed with the Transition density matrix determination and analysis....

Pavlo Solntsev


TDM you can get for MCSCF/XMCQDPT jobs. I am not sure about DFT. By default TDM is not available in the output file. Probably, Alex may answer your question regarding DFT/TDDFT level of theory.


On Thu Sep 18 '14 1:36pm, Siddheshwar Chopra wrote
>Dear Pavlo,
>I read an article which used the Transition density matrix analysis. According to it, transition densities represent coherent electronic transitions between ground and electronically excited states.

>Some references:
>a) S. Mukamel, S. Tretiak, T. Wagersreiter, V. Chernyak, Science1997, 277,781 787;
>b) S. Tretiak, K. Igumenshchev, V. Chernyak,Phys. Rev. B2005,71, 033 201;
>c) S. Tretiak, S. Mukamel, Chem. Rev.2002, 102, 3171 3212;
>d) S. Tretiak, V. Chernyak, S. Mukamel,Chem. Phys. Lett.1996, 259,5561;
>e) K. I. Igumenshchev, S. Tretiak, V. Y. Chernyak,J. Chem. Phys.2007,127, 114902;
>f) Y. H. Li, C. A. Ullrich, Chem. Phys.2011, 391, 157 163.

>The transition-density matrix analysis helps in pointing out the section of structure/molecule from where the electronic transition mainly occurs.
>Also I found a paper which describes the relation between transition dipole moment and transition density.
>a) Mengtao Sun,Jianing Chen and Hongxing Xu, THE JOURNAL OF CHEMICAL PHYSICS 128, 064106 2008.

>In general transition density contains information about the spatial location of the excitation.

>Kind Regards,
>On Thu Sep 18 '14 5:01am, Pavlo Solntsev wrote
>>Dear Siddheshwar.

>>Could you please explain me what Transition density matrix stands for?


>>On Wed Sep 17 '14 9:45am, Siddheshwar Chopra wrote
>>>Dear Users,
>>>I wish to know about the determination of Transition density matrix. How do we extract it from the o/p data? Do we need to mention any special command to get the same? If no, then how to search for it in the o/p file? What all we can infer using it? Someone please throw some light on it.

>>>Kind Regards,

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