[dipesh747]

I've written a report and in my future works section I'd like to mention that computational chemistry can be used to determine reaction mechanisms and transition states and this would be a good way to  further the work.

However I have never done any computational work before so I don't really know what else I could write about it. I've tried looking around the topic and there is vast amount of information and I don't really or know where to begin.

Really my question is what are the common techniques used in computational chemistry? what would be the best method for a small organic reaction? What sort of data would you need to put into the computer? How is computation started, are some programs better for some reaction systems than others?

[fledarmus]

I'm afraid you're going to have to be a lot more specific than that to get any useful advice! Computational techniques are slightly more numerous than the total number of computational chemists, and different techniques are useful in different projects or types of work.

[dipesh747]

Oh I see. The reaction I am studying is as follows: