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An extended optimization algorithm incorporating modified rational function optimization (RFO), trust radius model (TRM) steps, and a combined BFGS/SR1 Hessian update scales as O(N2) and performs similarly to or better than traditional O(N3) optimization strategies for large molecules. Novelty: ClaimNovelty.METHODOLOGICAL. Consensus alignment: ConsensusAlignment.NEUTRAL.

December 22, 1999The Journal of Chemical Physics

Methods for optimizing large molecules. II. Quadratic search

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ÖFÖdön FarkasEötvös Loránd University HSH. Bernhard SchlegelUniversity of Siena

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Farkas et al. (1999) studied this question.

synapsesocial.com/papers/6a0ee86d2eca052da647e7f3 https://doi.org/10.1063/1.480484

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December 22, 1999The Journal of Chemical Physics

Methods for optimizing large molecules. II. Quadratic search

View Full Paper

Ask AI

Bookmark

Authors

ÖFÖdön FarkasEötvös Loránd University HSH. Bernhard SchlegelUniversity of Siena

Discussion

Member takes

Implication

Key Points

Key points are not available for this paper at this time.

Cite This Study

Farkas et al. (1999) studied this question.

synapsesocial.com/papers/6a0ee86d2eca052da647e7f3 https://doi.org/10.1063/1.480484

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