Accurate and Fast Geometry Optimization with Time Estimation and Method Switching

Geometry optimization is an important task in quantum chemical calculations to analyze the characteristics of molecules. A top concern on it is a long execution time because time-consuming energy and gradient calculations are repeated across several to tens of steps. In this work, we present a schem...

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Bibliographische Detailangaben

Hauptverfasser:	Imamura, Satoshi, Kasagi, Akihiko, Yoshida, Eiji
Format:	Artikel
Sprache:	eng
Schlagworte:	Physics - Chemical Physics
Online-Zugang:	Volltext bestellen
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