• AOMix: software for molecular orbital and electron population analysis. It allows

  • the population analysis per molecular orbital and condensed Fukui functions;
  • analysis of overlap populations between molecular fragments;
  • the Lowdin population analysis (LPA);
  • calculation of atomic/fragment total and free valence indices, two-center (Wiberg, Lowdin, and Mayer), and three-, four-, five- and six-center bond orders;
  • probing of molecular orbital contributions to bonding using orbital occupancy-perturbed Mayer bond orders (OOPBOs);
  • calculation of the eigenvalues and eigenvectors of the AO overlap matrix;
  • recovering of converged wave functions for Gaussian calculations (using the GUESS=CARDS option). For spin-unrestricted calculations, the program projects beta-spin molecular orbitals on to alpha-spin molecular orbitals and prints the corresponding alpha- and beta-spin orbital overlap matrix;
  • the MO analysis for molecular systems with large number of fragments, automatic s, p, d, f (etc.) orbital breakdown for atoms, density-of-states plots (TDOS, PDOS, OPDOS), and a script for Gaussian 03/09 CUBE file generation.
  • FO option: the MO analysis in terms of fragment molecular orbitals (FOs), the charge decomposition analysis (CDA), energy decomposition analysis (EDA, Morokuma-Ziegler), the construction of orbital interaction diagrams, and setting up wave function calculations for small or large molecular systems using fragment wave functions as an initial guess;
  • calculation of empirical dispersion corrections to DFT energies.

• SWizard: software for spectral convolutions (electronic, Raman, IR).

• U2WIN: software for formatting UNIX ASCII text files for MS-DOS / MS-Windows.

CONTACT INFORMATION: Dr. S. I. Gorelsky, Centre for Catalysis Research and Innovation, University of Ottawa, 10 Marie Curie, Ottawa, Ontario K1N 6N5, CANADA Fax: +1 (613) 562-5170 Phone: +1 (613) 562-5800 ext. 6353