XMVB Software
Xiamen Valence Bond (XMVB) is a quantum chemistry program based on valence bond (VB) theory. XMVB provides an ab initio computing platform for various VB approaches, including classical VB methods, such as VBSCF, BOVB, VBCI, VBPT2; modern VB methods such as SCVB and GVB, and molecular orbitals based VB method, BLW. Combined with solvation models, it can perform VBPCM, VBEFP, and VBSMD for solvent effects. Incorporating XMVB with KS-DFT code, DFVB calculation is also available.
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XEDA Software
Xiamen Energy Decomposition Analysis (XEDA) is a general use and multipurpose energy decomposition analysis (EDA) program. It implements the LMO-EDA and GKS-EDA methods and their extensions. XEDA provides an analysis platform for quantum chemistry calculation to understand molecular interactions and strong chemical bonds in various environments. XEDA is highly efficient with a similar computational scaling of single point energy calculations, and thus can be applied to very large molecular systems.
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The XMVB Cloud is a scientific computing cloud platform designed for researchers worldwide. Users can conveniently access the platform through web browsers on their personal computers or mobile devices to perform online computations with the XMVB software. This reduces the cost of purchasing computing hardware and alleviates the burden of installing and managing the software.
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J Chem Phys：基于DFT-in-xTB嵌入策略的能量分解分析方法
厦门大学苏培峰教授团队在先前课题组开发的DM-EDA方法的基础上开发了DM-EDA(EB)的新型能量分解分析（EDA）方法。该方法不仅突破了传统EDA方法在计算效率与体系规模上的限制，还通过灵活的“短程-长程”分区策略，实现了局域体系分子相互作用计算与分析。该工作由博士生熊学韦完成，发表于J. Chem. Phys. 162, 124103 (2025)。
J. Phys. Chem. A丨从头算价键分子动力学：SN2反应机理研究
厦门大学吴玮和周晨等在价键自洽场（VBSCF）方法的基础上，成功开发了一种高效的能量梯度计算新算法，显著降低了基于非正交轨道的能量梯度计算复杂度。通过将XMVB软件与SHARC(Surface Hopping including ARbitrary Couplings) 软件相结合，团队首次实现了基于从头算经典价键理论的分子动力学模拟，为化学反应动力学研究开辟了全新的视角。
应用赏析 | JCP ： 揭示2,2′-联吡啶配位银络合物中亲银作用的阳离子-阳离子"吸引力”
本次XACS应用赏析展示了广西科技大学许源博士的相关工作。许源博士以实验上合成的[(2,2’-bpy)2Ag]22+为研究对象，使用多种理论分析方法并结合XEDA@XACS软件包中的GKS-EDA计算分析，揭示了[(2,2’-bpy)2Ag]22+配合物中反常阳离子"吸引"的作用机制。为理解闭壳层金属配合物自组装机制提供了新视角。
应用赏析 | Chem. Sci. ：电场驱动的配位键
本次XACS应用赏析展示了陕西师范大学王长崴副研究员与北卡罗莱纳大学格林斯伯勒分校莫亦荣教授等人的研究成果。团队结合BLW方法、BLW-ED分析和“现场”轨道图，并利用 XACS 软件包中的 XMVB 和GKS-EDA分析，深入探讨了电场驱动配位键的本质及其与经典配位键的关键区别，为电场驱动的分子机器和压电材料的设计提供了可能的新相互作用形式。