Deep Learning of ab initio Hessians for Transition State Optimization

Fuente: arXiv

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Bibliographic Details
Main Authors:	Yuan, Eric C. -Y., Kumar, Anup, Guan, Xingyi, Hermes, Eric D., Rosen, Andrew S., Zádor, Judit, Head-Gordon, Teresa, Blau, Samuel M.
Format:	Preprint
Published:	2024
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
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Internet

https://arxiv.org/abs/2405.02247