Bounding the extrapolated correlation energy using pade approximants

摘要

We present a rigorous strategy, based on Stieltjes series and Fade approximants, to obtain suitable bounds for extrapolation of the quantum chemical correlation energy, Computational tests are performed for the second-order Moller-Plesset (MP2) correlation energy, and the bounds obtained are tight enough for practical calculational purposes: The associated error in most cases is much less than 1 kcal/mol. The bounds presented here are also shown to be rigorous for functional forms that represent a wide variety of methods in quantum chemistry and hence may be used in extrapolating a wide range of expressions, some of them yielding significant computational advantages compared to traditional techniques, (C) 2000 John Wiley & Sons, Inc. Int J Quantum Chem 79: 222-234, 2000. [References: 43]