|
| This Article | ||
| ||
| Share | ||
| Bibliographic References | ||
| Add to: | ||
 Digg  Furl  Spurl  Blink  Simpy  Google  Del.icio.us  Y!MyWeb | ||
| Search | ||
| ||
2010 Fifth International Conference on Frontier of Computer Science and Technology
Accurate Prediction of Transition Energies in Organic Molecules
Changchun, Jilin Province, China
August 18-August 22
ISBN: 978-0-7695-4139-6
| ASCII Text | x | ||
| Ting Gao, Hui Li, Dong-Bing Pu, Ying-Hua Lu, Hai-Bin Li, Hong-Zhi Li, Zhong-Min Su, "Accurate Prediction of Transition Energies in Organic Molecules," 2010 Fifth International Conference on Frontier of Computer Science and Technology, pp. 479-482, 2010 Fifth International Conference on Frontier of Computer Science and Technology, 2010. | |||
| BibTex | x | ||
| @article{ 10.1109/FCST.2010.9, author = {Ting Gao and Hui Li and Dong-Bing Pu and Ying-Hua Lu and Hai-Bin Li and Hong-Zhi Li and Zhong-Min Su}, title = {Accurate Prediction of Transition Energies in Organic Molecules}, journal ={2010 Fifth International Conference on Frontier of Computer Science and Technology}, volume = {0}, year = {2010}, isbn = {978-0-7695-4139-6}, pages = {479-482}, doi = {http://doi.ieeecomputersociety.org/10.1109/FCST.2010.9}, publisher = {IEEE Computer Society}, address = {Los Alamitos, CA, USA}, } | |||
| RefWorks Procite/RefMan/Endnote | x | ||
| TY - CONF JO - 2010 Fifth International Conference on Frontier of Computer Science and Technology TI - Accurate Prediction of Transition Energies in Organic Molecules SN - 978-0-7695-4139-6 SP479 EP482 A1 - Ting Gao, A1 - Hui Li, A1 - Dong-Bing Pu, A1 - Ying-Hua Lu, A1 - Hai-Bin Li, A1 - Hong-Zhi Li, A1 - Zhong-Min Su, PY - 2010 KW - Least squares support vector machines KW - transition energies KW - HF VL - 0 JA - 2010 Fifth International Conference on Frontier of Computer Science and Technology ER - | |||
DOI Bookmark: http://doi.ieeecomputersociety.org/10.1109/FCST.2010.9
Least squares support vector machines (LSSVM) has been carried out in order to obtain a statistically meaningful analysis of the extended set of molecules. The combined HF with LSSVM correction approach （LSSVM/HF） has been applied to evaluate the transition energies of organic molecules. After LSSVM correction, the RMS deviations of the calculated transition energies reduce from 0.91 to 0.26 eV for HF methods. And, this LSSVM/HF is a excellent method to predict transition energies and extend the reliably and efficiently of calculated transition energies.
Index Terms:
Least squares support vector machines, transition energies, HF
Citation:
Ting Gao, Hui Li, Dong-Bing Pu, Ying-Hua Lu, Hai-Bin Li, Hong-Zhi Li, Zhong-Min Su, "Accurate Prediction of Transition Energies in Organic Molecules," fcst, pp.479-482, 2010 Fifth International Conference on Frontier of Computer Science and Technology, 2010
Usage of this product signifies your acceptance of the Terms of Use.