Return to Revisions

No, that is not possible. What is possible is to estimate how much more time you need if you increase the system size by some factor. For any method which uses LCAO-MO expansion, it is the number of basis functions $m$ which primarily determines the computational cost, so that it is usually used as a measure of the system size. For instance, HF (without any tricks like density fitting, or taking the spatial symmetry into account) scales approximately as $m^4$, i.e. if you double the number of basis functions by using a basis which is twice as large, the computational cost will be approximately $2^4=16$ times larger. But that is, as I said, it: estimating the time for a calculation using the well-known scaling behavior is possible only if you already know some timings on the same setup.