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Siddheshwar Chopra

sidhusai@gmail.com

Dear Alex,

Thank you for the detailed explanation. I really need a TDDFT PUNCH file now to understand what you have suggested. I will get back once I extract this matrix.

In the meanwhile has anyone got a program for this extraction? It would be a great help.

Kind Regards,

On Sun Sep 28 '14 0:20am, Alex Granovsky wrote

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>Dear Siddheshwar,

>I'm sorry for delay with my answers.

>As to your questions:

>>>I would be really grateful if you could throw some light on the transition density matrix calculation. Is it possible to determine the matrix from TDDFT output file? IF yes then I would attach one file. Kindy let me know Sir.

>No, it is impossible to compute 1-P TDM (one-particle transition

>density matrix) based only on the information found in the output

>file.

>>>>Dear Pavlo Sir and Alex Sir,

>>>>Thank you so much for the useful information. Alex sir I am really happy to know that it is possible to find TDM from PUNCH file (from TDDFT calc.). I would request you to elaborate the process for the same. Right now I dont have any punch file with me. Can you explain with the help of any punch file? Once that is clear, I will look for the program.

>The required information that can be extracted from the PUNCH file

>is the content of the $VEC group and $TDVEC group. Each $VEC group

>contains current molecular orbitals. The $TDVEC group contains X

>and Y components of the TDDFT eigenvectors. For hybrid DFT, X

>component is written first, then Y component follows. These records

>are repeated for each root of TDDFT i.e. there are 2*NSTATE records

>in total. As to individual record, it contains NVIR*NOC elements,

>where NVIR is the number of virtual orbitals and NOC is the number

>of active occupied orbitals i.e. the number of occupied orbitals

>minus number of frozen core MOs. These numbers form matrices X

>and Y, with virtual orbital index running first, then occupied

>orbital index.

>Once you extracted X and Y matrices, the transition density matrix

>in MO basis is simply sum of X and Y blocks: Tmo = X+Y. If you need,

>you can convert it into MO basis set using the following equation:

>

Tao = S*V * Tmo * (S*V)-dagger

>where V are the matrix of MO coefficients and S is the matrix of

>overlap integrals. The latter can be printed out by running

>Firefly with exetyp=INT1

>>>>Also, Sir I found that transition dipole moment matrix in the TDDFT o/p file is of the size NSTATE X NSTATE. Can you explain how to analyse this? I find the x,y,z data corresponding to an i,j element.

>This is a matrix of transition dipoles between states Si and Sj.

>This information can be used, for instance, to compute

>two-photon absorbance (TPA)cross-sections using sum over states

>approach (SoS)

>> Does the magnitude of this dipole moment = sqrt(x^2+y^2+z^2)?

>Yes it is (note in the printout atomic units are used throughout).

>Kind regards,

>Alex Granovsky

Mon Sep 29 '14 11:13am

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