Insight into spin-orbital interaction using MCSCF method: A special analysis of the 1Σg+ electronic state in C2 and the linear polyacetylenic C4 and C6.
Changyan ZhuXingxing ZhangMin ZhangYun GengXingman LiuZhongmin SuPublished in: J. Comput. Chem. (2019)
Keyphrases
- significant improvement
- high precision
- computational cost
- pairwise
- synthetic data
- detection method
- mutual information
- high accuracy
- support vector machine
- objective function
- state space
- experimental evaluation
- cost function
- theoretical analysis
- detection algorithm
- evolutionary algorithm
- neural network
- fully automatic
- optimization method