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Accelerating the convergence of the coupled-cluster approach: The use of the DIIS method

✍ Scribed by Gustavo E. Scuseria; Timothy J. Lee; Henry F. Schaefer III

Publisher: Elsevier Science
Year: 1986
Tongue: English
Weight: 370 KB
Volume: 130
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(86)80461-4

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✦ Synopsis

The direct mversion of the iterative subspace (DIIS) method is implemented into the closed-shell coupled-cluster single-and double-excitation (CCSD! model to improve the convergence of the coupled non-linear CCSD equations. As with self-consistent field and gradient methods the DIE method proves to be quite successful. Depending on the particular case, we find that the number of iterations required to achieve convergence is generally reduced to between 30 and 70% of that required for the pure CCSD iterative procedure (without any extrapolation technique).

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