Methane--water GAP-models, their datasets and parameters
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下载链接：
https://www.repository.cam.ac.uk/handle/1810/319898
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资源简介：
Water and methane--water GAP-models to describe the 2B and 3B interactions including up to one methane molecule. Summing them with the TTM4Fmod water model (from the MBpol's OpenMM plugin), the model approximates the CCSD(T)-F12a/AVTZ quantum chemical level. For details, see the README files and the PhD thesis of the author.
提供机构：
Apollo - University of Cambridge Repository
创建时间：
2021-02-25
