Higher-accuracy schemes for approximating the Hessian from electronic structure calculations in chemical dynamics simulations

Yu Zhuang, H. Wu, M. Rahman, J. Wang, U. Lourderaj, W. L. Hase

Research output: Contribution to journalArticle

Original languageEnglish
Pages (from-to)074101
JournalJournal of Chemical Physics
StatePublished - Aug 2010

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