Dear Unknown (for me),

If you know how to read, you will notice that I am a junior experimentalist and I never worked on Gaussian or Theoretical Chemistry. I am currently interested in working on theoretical chemistry and I think this is my right. You are not here (not allowed also) to evaluate people if qualified for the task or not unless I am working under your supervision! I am asking the help of the "normal" scientists.... Thank you for your "valuable" (kidding for sure) answer (or something similar to answer).

It is obvious that nothing is obvious for you.... This is a professional network and I will not make personnal issues so I will stop here. One more thing to add before stopping: "in my opinion you are nothing to evaluate me" because "you are not qualified enough to do that" and lgo away from my question, I am not asking people like you...BYE

Dear Wassim El Malti,

In technical terms it would be possible. But in a practical one, the computational cost of describe a nanoparticle composed by (i.e) only 100 atoms and one molecule on its surface is huge. You have to take account that the computational cost scale with a 2N trend, where N is the number of atoms at your system. If you decide persevere with Gaussian and describe a small portion of the nanoparticle and the interactuating molecule, the conclusions that you can arrive would be at least uncertain with respect the extrapolation to the system that you are trying to describe. You will describe only local effects. To describe materials and surfaces, I recommend you use Plane Wave DFT. You can implement it with Viena Ab-initio Simulation Package (https://www.vasp.at/) for example , but exist another programs.

Besides this, any computational simuation isn’t a trivial task. Design, planning, interpretation, etc require a lot of preparation and knowledge. If you haven’t any experience on computational simulation is very recommendable collaborate with groups that have expertise on the subject. I’m not an expert on the field, but I can recommend you the next bibliography to have an general overview of computational methods:

Molecular Modelling – Principles and Applications (Andrew R. Leach),

Introduction to Computational Chemistry (Frank Jensen).

I hope this information would be useful for you. Regards.

Juan

Thank you so much for your valuable information and answer Dear Juan...