现有的多种 EDA 方法，包括课题组之前发展的GKS-EDA(BS)方法，无法均衡考虑各种自旋态自旋污染对相互作用分析的影响。基于此，课题组发展了研究自由基相互作用的新方法GKS-EDA(CU)，文章发表在J. Phys. Chem. A, 2024, 128 (49), 10680-10688 (doi: 10.1021/acs.jpca.4c04763) 上。目前XACS云计算平台已经支持GKS-EDA(CU)的计算。

The latest version of Xiamen Valence Bond software, XMVB 4.0, has been available with excited new features. Users can experience the power of XMVB 4.0 on the XACS cloud computing platform or download it for local installation.

In our latest tutorial we show how MLatom can be used to simulate UV/vis spectra via single-point convolution and nuclear-ensemble approach (NEA).

Recently, we published a review on Machine Learning: Science and Technology exploring the current landscape of molecular quantum chemical data sets and databases.

AIQM methods, particularly, newly introduced AIQM2, can provide IR spectra with accuracy close to DFT and the speed close to a semi-empirical GFN2-xTB method.