Another way to implement the Powell formula for updating Hessian matrices related to transition structures

DOI10.1023/A:1019168013391zbMath0961.90130MaRDI QIDQ1976655

Josep Maria Bofill, Jaime Rubio, Josep Maria Anglada, Emili Besalú

Publication date: 16 August 2000

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

zbMATH Keywords

Hessian matrixLanczos-like methodsPowell formulaquasi-Newton-Raphson augmented Hessian algorithm

Mathematics Subject Classification ID

Methods of quasi-Newton type (90C53)

Uses Software

• L-BFGS

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