On the basis-set extrapolation

A possible solution for the problem of memory-size and computer-time, is the extrapolation of basis-set$^1$. This extrapolation has two exponents $α$ and $β$, corresponding to the HF (reference energy) and the energy of correlations (EC), respectively. For a given system, the exponents are taken as constant$^2$, and potential energy surfaces (PES) are generated. We have found that the values of $α$ and $β$ are not constant, but vary from position to position in the system. How to deal with such situation and get very accurate PES, is discussed.

No reviews yet.

No comments yet.