Improved SCF convergence acceleration

  • Pulay P
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An improved version of the direct inversion in the iterative subspace
algorithm is developed. The method is significantlymore efficient
than the previous version,and is applicableto intrinsically divergent
or slowly convergentcases. Comparisons indicate that the method is
superior to the recently proposed quadratically convergent (QC-SCF)
method of Bacskay.

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