Download AOMix 6.52 molecular orbital (MO) analysis

Download AOMix Software for Quantum Chemistry calculates the MO compositions in terms of the constituent chemical fragments (you can specify them as atoms, groups of atoms, atomic orbitals, fragment molecular orbitals, groups of atomic orbitals, etc.) in the molecule or atom. AOMix automatically processes output files of multiple quantum-chemical packages (see the list below). AOMix also allows you to analyze chemical structure (bonding/antibonding nature of molecular orbitals) using overlap populations.


AOMix output files also contain:

  • Lowdin and Mulliken alpha-spin electron populations,
  • Lowdin and Mulliken beta-spin electron populations,
  • Lowdin and Mulliken gross electron populations,
  • Lowdin and Mulliken spin densities,
  • (for spin-unrestricted calculations) the overlap matrix between beta-spin molecular orbitals and alpha-spin molecular orbitals (the so-called mutual overlap matrix).

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