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DCMB that combines divide-and-conquer and mixed-basis set methods for accurate geometry optimizations, total energies, and vibrational frequencies of large molecules.
Anan Wu
Xin Xu
Published in:
J. Comput. Chem. (2012)
Keyphrases
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benchmark datasets
significant improvement
computational cost
computer vision
high quality
objective function
reinforcement learning
preprocessing
probability distribution
markov random field
input data
machine learning methods
optimization strategies
highly discriminative