Accurate Prediction of Transition Energies in Organic Molecules

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.