Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries.
Haoyu S. YuLucas J. FiedlerI. M. AlecuDonald G. TruhlarPublished in: Comput. Phys. Commun. (2017)
Keyphrases
- computational model
- statistical model
- mathematical model
- empirical data
- neural network model
- probability distribution
- information systems
- generation process
- formal model
- probabilistic model
- high level
- theoretical analysis
- management system
- experimental data
- hierarchical structure
- network structure
- simulation model
- prior knowledge
- factors affecting
- data sets
- spatial structure