Abstract
We present a rigorous strategy, based on Stieltjes series and Padé approximants, to obtain suitable bounds for extrapolation of the quantum chemical correlation energy. Computational tests are performed for the second-order Møller–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. © 2000 John Wiley & Sons, Inc. Int J Quant Chem 79: 222–234, 2000
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
