线:1/R

Siddhuram Rana1, Uday Sankar Manoj1, Upakarasamy Lourderaj1

  • 1School of Chemical Sciences, National Institute of Science Education and Research (NISER) Bhubaneswar, An OCC of Homi Bhabha National Institute, Khurdha, India.

PubMed
概括

人工神经网络 (ANN) 可以比潜在能量表面 (PES) 更准确地适应初始计算的电子能量值. 将库伦比克核间排斥能添加到装配的电子能量中,可以得到一个准确的PES.

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