This is the documentation of XMVB including introduction to VB methods, how to install and run XMVB, how to prepare the input file and read the output file, and tutorials.
As one of the modern chemical bonding theories, valence bond theory can provide intuitive chemical pictures for molecular structural properties and chemical reaction mechanisms. XMVB is a quantum chemistry program based on classical valence bond theory for ab initio electronic-structure calculations by using non-orthogonal orbitals and it has implemented all the mainstream VB methods and functions. XMVB can be used for the nature of chemical bonding theory and has become the accurate multi-configuration quantum chemistry program. Besides, XMVB has been taken as the only VB software in several international VB theory seminars. XMVB is the most popular and influential software for ab initio valence bond calculations in the world.
- Running a job
- Global control ($CTRL)
- VB structure description ($STR)
- Fragments definition ($FRAG)
- Orbital description ($ORB)
- Initial guess description ($GUS)
- Geometry description ($GEO)
- BDE and RE of F2
- Resonance in C6H6
- Menshutkin Reaction NH3 + CH3Cl \(\rightarrow\) [NH3CH3]+ + Cl-
- Potential Energy Surface of LiF (Optional)