Improving the Accuracy of Low Level Density Functional Theory Calculation for Absorption Energies: The Least Squares Support Vector Machine

摘要：

Least squares support vector machines (LS-SVM) was introduced to improve the calculation accuracy of low level density functional theory. As a demonstration, this combined low level quantum mechanical calculation with LSSVM correction approach has been applied to evaluate the absorption energies of 160 organic molecules. After LS-SVM correction, the RMS deviations of the calculated absorption energies reduce from 0.95 to 0.16 eV for B3LYP/STO-3G methods. And, this LS-SVM/B3LYP/STO-3G is a excellent method to predict absorption energies and can be used as an alternative to experimental measurements and highaccurate quantum chemical calculations to obtain the value of absorption energies reliably and efficiently.

关键词： support vector machines absorption energies quantum mechanical calculation

作者: Ting Gao Dong-Bing Pu Hui Li Ying-Hua Lu Hai-Bin Li Hong-Zhi Li Zhong-Min Su

作者单位: School of Computer Science and Information Technology Northeast Normal University Changchun, Jilin, Institute of Functional Material Chemistry, Faculty of Chemistry Northeast Normal University Changch

会议类型: 国际会议

会议名称: 2010 International Conference on Intelligent Computation Technology and Automation(2010 智能计算技术与自动化国际会议 ICICTA 2010)

会议地点: 长沙

会议语种:英文

页码: 1692-1695

在线出版日期: 2010-05-11（万方平台首次上网日期，不代表论文的发表时间）