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Re^4: Help needed with the Transition density matrix determination and analysis....

Alex Granovsky

Dear Siddheshwar,
Dear Pavlo,

internally, Firefly (and other QC codes) uses one-particle TDM to
compute such properties like transition dipole moments/dipole
velocities and oscillator strengths. These is no option at present
to print out a computed one-particle TDM.


for TDDFT, one-particle TDM can be recovered using an information
found in the punch file. You will need to write small Fortran
or C program for this.

Kind regards,
Alex Granovsky

On Thu Sep 18 '14 8:37pm, Pavlo Solntsev wrote
>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,

[ This message was edited on Sat Sep 20 '14 at 1:28am by the author ]

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