Efficient Geometry Minimization and Transition Structure Optimization Using Interpolated Potential Energy Surfaces and Iteratively Updated Hessians

An efficient geometry optimization algorithm based on interpolated potential energy surfaces with iteratively updated Hessians is presented in this work. At each step of geometry optimization (including both minimization and transition structure search), an interpolated potential energy surface is p...

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Veröffentlicht in:	Journal of chemical theory and computation 2017-12, Vol.13 (12), p.6424-6432
Hauptverfasser:	Zheng, Jingjing, Frisch, Michael J
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Electronic structure Energy conservation Energy consumption Geometry Mathematical analysis Molecular chains Optimization Potential energy
Online-Zugang:	Volltext
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