Molecular Mechanics
WebMO can perform molecular mechanics calculations using a generalized MM2 force field:
- Mechanics Energy: Calculate strain energy and optimize structure by minimizing strain
Symmetry
WebMO can analyze the symmetry of a molecule and symmetrize a nearly symmetric molecule:
- Symmetry: Display symmetry elements and symmetrize a structure
Molecular Orbitals
WebMO can perform Extended Huckel Theory (EHT) Molecular Orbital calculations:
- Huckel Orbitals: Display molecular orbitals and electrostatic potential surface