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Reduced local energy as a criterion for the accuracy of approximate Hartree–Fock wave functions. Application to H2O and CH4

✍ Scribed by Hans H. Grelland; Jan Almlöf

Publisher: John Wiley and Sons
Year: 1982
Tongue: English
Weight: 462 KB
Volume: 21
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560210514

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✦ Synopsis

Abstract

The reduced local energy E~L~ of Rothstein and co‐workers is discussed as a criterion for the local accuracy of approximate wave functions. The behavior of E~L~ for different approximation levels is discussed. It is shown that, for particular classes of wave functions, fluctuations of E~L~ reflect local inaccuracies of the wave function as compared to certain convergence limits. The applicability of this criterion is illustrated with approximate Hartree–Fock wave functions for water and methane.

📜 SIMILAR VOLUMES

Reduced local energy as a criterion for

Reduced local energy as a criterion for the accuracy of approximate H2 wave-functions

✍ Frank Javor; Gerald F. Thomas; Stuart M. Rothstein 📂 Article 📅 1977 🏛 John Wiley and Sons 🌐 English ⚖ 654 KB

## Abstract The goodness of the local fit of an approximate wave‐function, \documentclass{article}\pagestyle{empty}\begin{document}$ \tilde \psi $\end{document}, to the exact function, ψ~0~, is \documentclass{article}\pagestyle{empty}\begin{document}$ |\tilde \psi - \psi \_0 | $\end{document}. From