I would like to know how theoretical excitation of a molecule occurs when we are using TDDFT.What sorts of conclusions can we gain through calculations..? I need to make explanation on it.
Thank You.
Dear Iresh,
Many phenomena in photochemistry are still not well understood, even in small model systems. The enormous complexity of photochemical processes will require a combined effort of theory and experiment to extend the frontier of our knowledge to real systems of technical and biological interest. It is clear by now that TDDFT has the potential to play an important role in this development, besides more accurate methods and experimental techniques. Nevertheless, contemporary TDDFT is not a black box method, and every user of commercial TDDFT codes should be aware of its limitations.
Attached is a chapter entitled "Density functional methods for excited states: equilibrium structure and electronic spectra " which describes TDDFT and its use in calculating a variety of systems and the application of these calculations.
I suggest you read this chapter (attached) and I assure you that you will find the answer to your question.
Hoping this will be helpful,
Rafik
I really appreciate your effort out on me .I would write again any where relevant with your consent.
Thank You
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