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.
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.
JACS: Application of valence bond theory to planar quaternary bis-boron actinides with Double Möbius Aromaticity
This research highlight showcases the application of block-localized wavefunction method with the XMVB@XACS software package by Xuhui Lin et al. at Central South University.
J. Chem. Theory Comput.: Hybrid Density Functional Valence Bond Method with Multistate Treatment
Chemical bonding group from Xiamen University has developed a hybrid density functional valence bond (VB) method with multistate treatment, namely λ-DFVB(MS).