Chem. J. Chinese Universities ›› 2012, Vol. 33 ›› Issue (12): 2734.doi: 10.7503/cjcu20120231

• Physical Chemistry • Previous Articles     Next Articles

Improving the Accuracy of Low Level Quantum Chemical Calculation for Absorption Energies Based on Least Squares Support Vector Machine

GAO Ting1, HAN Bo1, LI Hui1, LI Hong-Zhi1, LV Ying-Hua1, SU Zhong-Min2   

  1. 1. Key Laboratory of Intelligent Information Processing of Jilin Province, College of Computer Science and Information Technolgy, Northeast Normal University, Changchun 130117, China;
    2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China
  • Received:2012-03-16 Online:2012-12-10 Published:2012-11-20

Abstract:

Least squares support vector machine(LS-SVM) was introduced to improve the calculation accuracy of low level density functional theory. As a demonstration, this approach combined low level quantum mechanical calculation with LS-SVM correction has been applied to evaluate the absorption energies of 160 organic molecules. After LS-SVM correction, the root mean square(RMS) deviations of the calculated absorption energies reduce from 0.95 and 0.46 eV to 0.16 and 0.15 eV for B3LYP/STO-3G and ZINDO methods, respectively. The LS-SVM correction may be a potential better method to predict high accurate absorption energies comparing with quantum chemical calculations when time and resource are limited or it is hard to achieve high accurate results by either quantum chemical calculation or measurement. This method provides a new means for accurately and quickly predicting of the molecular properties in quantum chemistry study.

Key words: Small organic molecule, Absorption energy, Least squares support vector machine, Density functional theory

CLC Number: 

TrendMD: