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Smooth Things Come in Threes: A Diabatic Surrogate Model for Conical Intersection Optimization
[Image: see text] The optimization of conical intersection structures is complicated by the nondifferentiability of the adiabatic potential energy surfaces. In this work, we build a pseudodiabatic surrogate model, based on Gaussian process regression, formed by three smooth and differentiable surfac...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2023
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10269327/ https://www.ncbi.nlm.nih.gov/pubmed/37192531 http://dx.doi.org/10.1021/acs.jctc.3c00389 |