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Bosss is a user-friendly program that implements AOSB method for the decomposition of Mayer and Wiberg  bond orders into σ-, π- and δ- components. Bosss is the computational tool linking together the classical and quantum chemical concepts of bond order. The program uses the coordinates of atoms and the MO-LCAO matrix as input data.

Bosss features:

  • Works with both original non-orthogonal basis set or with the set of orthogonal natural atomic orbitals (NAO). The latter possesses much higher stability with respect to variation of the original basis set.
  • Performs both Mulliken and Natural Population (NPA) analyses.
  • Calculates quantum chemical bond orders using two different methods: (i) in the original basis set according to Mayer and (ii) in the orthogonal NAO basis set according to Wiberg.
  • Performs the decomposition of Mayer and Wiberg bond orders into σ-, π- and δ- components using the AOSB method (see Bond orders).
  • Calculates atomic valences taking into account both the covalent and ionic components of chemical bonds.