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Converged Hartree-Fock and frequency calculations molecular hydrogen

✍ Scribed by A.S. Shalabi; Kh. Khamis


Book ID
114142003
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
249 KB
Volume
369
Category
Article
ISSN
0166-1280

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Accelerating the convergence of matrix H
✍ N.W. Winter; T.H. Dunning Jr. πŸ“‚ Article πŸ“… 1971 πŸ› Elsevier Science 🌐 English βš– 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