Optimization of conical intersections using the semiempirical MNDOC-CI method with analytic gradients.
Roberto IzzoMartin KlessingerPublished in: J. Comput. Chem. (2000)
Keyphrases
- high precision
- theoretical analysis
- fully automatic
- detection method
- computational cost
- optimization algorithm
- cost function
- experimental evaluation
- fuzzy logic
- optimization method
- synthetic data
- support vector machine svm
- model selection
- probabilistic model
- dynamic programming
- significant improvement
- computational complexity
- learning algorithm
- classification accuracy
- segmentation method
- classification method
- preprocessing
- multiscale