What question did this study set out to answer?

December 1, 1982

Improved SCF convergence acceleration

Key Points

To develop a more efficient version of the direct inversion in the iterative subspace algorithm for SCF calculations.
Developed a new algorithm for SCF convergence acceleration
Compared efficiency with previous methods including QC-SCF
Applicable to intrinsically divergent or slowly convergent cases.
The new method outperforms previous convergence acceleration techniques
Demonstrated significant efficiency improvements over the QC-SCF method by Bacskay.

Abstract

Abstract An improved version of the direct inversion in the iterative subspace algorithm is developed. The method is significantly more efficient than the previous version, and is applicable to intrinsically divergent or slowly convergent cases. Comparisons indicate that the method is superior to the recently proposed quadratically convergent ( QC – SCF ) method of Bacskay.

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Cite This Study

P. Pulay (Wed,) studied this question.

synapsesocial.com/papers/69d7b972dcc7b92a43f30d61 https://doi.org/https://doi.org/10.1002/jcc.540030413

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