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Comparison of self-consistent field convergence acceleration techniques
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10.1063/1.4740249
/content/aip/journal/jcp/137/5/10.1063/1.4740249
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4740249
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Figures

Image of FIG. 1.
FIG. 1.

Comparison of SCF energy convergence for LISTi, LISTb, DIIS, and EDIIS + DIIS in challenging cases. All calculations retained four matrices in the iterative process to conform with benchmarks in Refs. 9 and 10. The legend in panel (a) applies to all the panels in this figure.

Image of FIG. 2.
FIG. 2.

Energy convergence for the restricted B3LYP and broken symmetry (m s = 0) UB3LYP solutions of tetrahedral UF4 and Ru4(CO). The initial guess for UB3LYP is obtained from a converged calculation of the triplet (m s = 1) states. The legend in panel (d) applies to all the figures; the dimension of the DIIS subspace is indicated in parenthesis.

Image of FIG. 3.
FIG. 3.

Comparison of SCF energy convergence for EDIIS, ADIIS, EDIIS + DIIS, and ADIIS + DIIS in a set of challenging cases. The data marked with an asterisk was extracted from Ref. 8. The number of matrices in the iterative process is indicated in parenthesis.

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/content/aip/journal/jcp/137/5/10.1063/1.4740249
2012-08-03
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Comparison of self-consistent field convergence acceleration techniques
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4740249
10.1063/1.4740249
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