Dear All,
I am beginner in Gaussian, I want to know how we can decide level of Theory in DFT calculation? Like when we can use B3LYP and MO6 or MO6-L, or for what type of calculation MP2 and MP4 mechanism is Used? Is there is any book from which I can get this information?
Mr. Nishad,
This depends on the type of your molecules and the properties of interest.
Dear Mr. rajeev chand Nishad,
Generally, the choice of the level of the theory in DFT is related to the nature and type of the studied molecule and the properties that need to be calculated.
Regards
Dear Nishad,
I recommend you to read benchmark papers, where the authors compare a number of functionals (and other theory levels) for some molecular systems. It could provide you an overview about the most used functionals and which calculation method is the best for the system you are trying to study
As very well pointed out by Jose Xavier Lima Neto, you have to have go through the benchmark papers to decide the level of approximation for the particular system of interest. However, if you are dealing with novel system then you have to have do the same prior to the selection of level of approximation. Before submitting any calculation please go through the theory behind the same. If you wont develop this habit then it is very difficult for you to survive in this field.
All the best!
Dear Mr Nishad
If you can tell us the properties you want to calculate, some of us can provide you with benchmark papers.
Regards
Gaussian has a tutorial book called: Exploring Chemistry with Electronic Structure Methods. you can start with this book before you start reading papers, the 2nd edition is available in PDF format online.
the choice is based on the properties that you want to calculate it
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