Xmvb

It provides an elegant way to faithfully represent classical VB theory, in which Heitler-London-Slater-Pauling (HLSP) functions service as the state functions and nonorthogonal orbitals are utilized to build the many-electron wave function of molecule. Since 1986, the XMVB developers at Xiamen University have devoted their endeavors to revive the VB theory by continuingly enriching the package with novel methodologies and algorithms. We hope that XMVB would became an efficient tool for exploring the nature of chemical bond and contributing to the coming renaissance of VB theory.