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Accelerating the convergence of matrix Hartree-Fock calculations

✍ Scribed by N.W. Winter; T.H. Dunning Jr.

Publisher
Elsevier Science
Year
1971
Tongue
English
Weight
332 KB
Volume
8
Category
Article
ISSN
0009-2614

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✦ Synopsis

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 effectiveness of the method for different choices of starting vectors. Experience has shown that each extrapoIation usually saves from focr to seven iterations.

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