中文摘要：

运用B3LYP／STO-3G和ZINDO两种低水平的量子化学方法计算了160个有机分子的UV-Vis吸收光谱，然后提取合适的物理参数，并以实验值为基础，引入最小二乘支持向量机方法以提高吸收能的计算值精度．结果表明，最小二乘支持向量机方法可有效提高量子化学计算精度，体系的吸收能误差均方根分别从0．95和0．46eV降低到0．16和0．15eV．最小二乘支持向量机校正方法的引入可在较少的机时和计算资源下得到比单一的量子化学计算方法更为稳定和精确的计算结果，且可在现有计算条件下预测现有计算能力达不到的精度．因此，将最小二乘支持向量机方法用于量子化学数据分析，为化学研究准确、快捷地预测分子性质提供了一种新的研究手段．

英文摘要：

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.