XMVB
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 to account for solvent effects. Incorporating XMVB with KS-DFT code, it can be applied to hybrid DFVB calculation.
JCTC: 用于从头算价键方法的低秩算法
厦门大学吴玮和周晨等推出基于低秩算法的价键方法VBSCF (RI) 、VBSCF (COSX) 及BOVB (RI)，通过优化积分变换与Fock矩阵计算过程，将计算效率最高提升30倍，并成功实现百原子级体系的价键计算。该成果突破传统价键方法计算和存储的瓶颈，为大分子复杂体系的价键研究提供高效工具。相关技术已集成于XMVB 4.0程序包，期待推动价键理论迈向更广阔应用。
XMVB 4.0 Released
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.
Chem. Eur. J.: Application of Valence Bond Theory to Captodative Effect in Diboron Molecule (CAAC)2B2(SH)2
The study is valuable in guiding the design and performance regulation of diboron compounds.