I would like to know the best method and software for computation of electronic properties of the monomers, dimers and trimers of the chitosan constituents.
I would suggest the use of TDDFT. Typically, the software packages which contain this method implemented, are able to compute the electronic properties within a quasiparticle methodology based on the liner-response theory. Such methodologies are in general more accurate than the electronic properties obtained by normal DFT, which has also the problem of underestimation of the band gap energy.
As per my opinion, DFT is used for ground state geometry optimization and TD-DFT is used for excited state geometry optimization and other theoretical calculations. To get more clear idea you may follow the computational details of my publication, Chemical Physics Letters 634 (2015) 29–36.
Paul is wright. Use DFT for ground state and TD-DFT (or TD-HFT) for excited states. TD-DFT requires more computational efforts. The better method for excited is GW and the best is BSE (Bethe-Salpeter Equation), but the calculation efforts drastically increase in the same order.
Thank you for your extended inputs on the methods of computation, I now know the direction and the possibilities. I will read more to get more understanding on the methods. Thanks again.
You are welcome. For TDDFT, I would suggest you the introductory books:
"Fundamentals of Time-Dependent Density Functional Theory", (http://link.springer.com/book/10.1007%2F978-3-642-23518-4)
and
"Time-Dependent Density-Functional Theory - Concepts and Applications", (http://www.oxfordscholarship.com/view/10.1093/acprof:oso/9780199563029.001.0001/acprof-9780199563029)
Indeed, one has to dig literature for the choice of functional and basis set. If the same is not documented in the literature, then the common practice is to go for benchmarking prior to calculations.
You are right, there are many functionals and basis sets, and sometimes so confusing if no similar study has been done on the system you are working on.