Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^4: Optical Absorption---> Is it possible to study DIRECTIONAL absorption using TDDFT?

Alex Granovsky

Dear Siddheshwar,

I meant natural orbitals, not HOMO and LUMO. Natural orbitals
are eigenvectors of one-particle density matrix, while corresponding
values are their occupation numbers. You can find natural orbitals
in the punch file.

Kind regards,
Alex Granovsky

On Mon May 25 '15 11:43am, Siddheshwar Chopra wrote
>Dear Alex,
>Please find attached an output file for your reference.

>Kind Regards,

>On Mon May 25 '15 11:27am, Siddheshwar Chopra wrote
>>Dear Alex,
>>Thank you for reply. Do you mean the HOMO, LUMO etc. orbitals when you say "TDDFT natural orbitals"? If yes, then I will have to observe/compare the ground state and excited state orbitals for understanding the absorption. Is it?
>>Please tell me how should I plot TDDFT vs. HF density difference map? I would be grateful to you for this. How do I analyze that?
>>On Fri May 22 '15 10:15pm, Alex Granovsky wrote
>>>Dear Siddheshwar,

>>>You can inspect/visualize TDDFT natural orbitals or alternatively
>>>to plot TDDFT vs. HF density difference map to see what parts of
>>>molecule are most involved into electron density change.

>>>Kind regards,
>>>Alex Granovsky
>>>On Thu May 14 '15 6:57am, Siddheshwar Chopra wrote
>>>>Dear All,
>>>>I have been working on TDDFT based optical absorption study using FIREFLY. Has anyone worked on study of DIRECTIONAL optical absorption? Say, I have a square flake of atoms, and I need to know EXACTLY which SECTION of the flake is absorbing the most.

>>>>Any help is welcomed.
>>>>Kind Regards,

[ Previous ] [ Next ] [ Index ]           Sun May 31 '15 11:04pm
[ Reply ] [ Edit ] [ Delete ]           This message read 334 times