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Convergence acceleration of matrix Hartree—Fock calculations by Padé approximants of type II

✍ Scribed by I. Röeggen

Publisher: Elsevier Science
Year: 1973
Tongue: English
Weight: 381 KB
Volume: 22
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(73)80553-6

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✦ Synopsis

An extrapolation method based on Yad6approsimants

of type II is suggested for general iterative sequences.. Preliminary numerical !es~r indicate illat when the proposed method is applied to Hortree-Fock SCF iterarkc se-qz~nces. a considerable reduction CT the number of iterarions is expected.

📜 SIMILAR VOLUMES

Accelerating the convergence of matrix H

Accelerating the convergence of matrix Hartree-Fock calculations

✍ N.W. Winter; T.H. Dunning Jr. 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 332 KB

An extrapolation method based on the ek-transformation 1s applied to matrix Hartree-Fock calculations on the water and formaldehyde molecules. For water the two-electron energy is presented at each iteration for calculations with and without extrapolation. Results are also given to demonstrate the e